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HO OH
N

CH3

Basic properties
Input methyldiethanolamine

Molar mass 119.164 g/mol

Exact mass 119.094628663 Da

Formula C5H13NO2

Composition C (50.4%), H (11%), N (11.75%), O (26.85%)

Lipinski's rule of ve

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Structural properties
Atom count 21

Heavy atom count 8

Asymmetric atom count 0

Rotatable bond count 4

Ring count 0

Aromatic ring count 0

Hetero ring count 0

FSP3 1.00

Hydrogen bond donor count 2

Hydrogen bond acceptor count 3

Formal charge 0

Topological polar surface area 43.70 Å2

Polarizability 12.72 Å3

Molar refractivity 32.57 cm3/mol

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Names and identifiers
IUPAC name 2-[(2-hydroxyethyl)(methyl)amino]ethan-1-ol

Traditional name N-methyldiethanolamine

Common names N/A

SMILES CN(CCO)CCO

InChI InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3

InChIKey CRVGTESFCCXCTH-UHFFFAOYSA-N

CAS Registry Numbers® 105-59-9, 511262-76-3

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pKa

15.29 15.89
HO OH
8.70
N

CH3

Strongest acidic pKa 15.29

Strongest basic pKa 8.7

HO OH HO OH O OH
N NH N
CH3 CH3 CH3

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Isoelectric point

Isoelectric point: 11.95

pH Charge

1.7 1.00

4.6 1.00

6.5 0.99

7.4 0.95

8.0 0.83

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logP and logD

logP: -1.19

pH logD

1.7 -4.69

4.6 -4.59

6.5 -3.37

7.4 -2.50

8.0 -1.96

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Solubility

Intrinsic solubility: 1.47e+3 mg/ml

Solubility category: High

pH Solubility [mg/ml]

1.7 147290.09

4.6 147290.09

6.5 147290.09

7.4 30573.38

8.0 8782.61

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Geometry
Van der Waals volume 126.72 Å3

Van der Waals surface area 229.54 Å2

Solvent accessible surface area 322.33 Å2

Topological polar surface area 43.70 Å2

Minimum projection area 26.66 Å2

Maximum projection area 46.41 Å2

Minimum projection radius 3.60 Å

Maximum projection radius 5.11 Å

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H-NMR

Atoms Shift Intensity Multiplet Quality

8, 8, 8 2.299 ppm 3 s good

2, 2, 5, 5 2.571 ppm 4 t good

3, 3, 6, 6 3.617 ppm 4 t good

4, 7 4.100 ppm 2 s rough

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