3-(methylamino)butane-1,1,2-triol

C5H13NO3 — CID 174689462

IUPAC3-(methylamino)butane-1,1,2-triol
SMILESCNC(C)C(O)C(O)O
InChIInChI=1S/C5H13NO3/c1-3(6-2)4(7)5(8)9/h3-9H,1-2H3
InChIKeyPZBHFMDOAOLSDI-UHFFFAOYSA-N
MW135.16 g/mol
LogP-1.73
Rot. Bonds3

About 3-(methylamino)butane-1,1,2-triol

3-(methylamino)butane-1,1,2-triol (PubChem CID 174689462) has the molecular formula C5H13NO3 and a molecular weight of 135.16 g/mol. Its IUPAC name is 3-(methylamino)butane-1,1,2-triol.

Molecular Properties

Compound Name3-(methylamino)butane-1,1,2-triol
PubChem CID174689462
Molecular FormulaC5H13NO3
Molecular Weight135.16 g/mol
Exact Mass135.09
IUPAC Name3-(methylamino)butane-1,1,2-triol
SMILESCNC(C)C(O)C(O)O
InChIInChI=1S/C5H13NO3/c1-3(6-2)4(7)5(8)9/h3-9H,1-2H3
InChIKeyPZBHFMDOAOLSDI-UHFFFAOYSA-N
XLogP-1.73
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.16
LogP ≤ 5-1.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(methylamino)ethanol;hydroiodide
CID 173051300
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CID 20675823
3-methyl-2-(methylamino)butane-1,1-diol
CID 22981817
(2S,3R,4R,6Z)-4-methyl-2-(methylamino)nona-6,8-dien-3-ol
CID 141148513
butane-1,1,2,3,4,4-hexol
CID 5238182
1-(4-chlorophenyl)-2-(methylamino)propan-1-ol
CID 58497080
3-aminobutane-1,1,2-triol
CID 87504265
(2R)-3-N-methylbutane-2,3-diamine
CID 138713984
(3S)-3-N-methylbutane-2,3-diamine
CID 83349931
1,1-difluoro-N-methylpropan-2-amine
CID 80609422
4-[(1R,2S)-1-hydroxy-2-(methylamino)propyl]benzene-1,2-diol
CID 11106302
(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;(1S,2R)-2-(methylamino)-1-phenylpropan-1-ol
CID 68629848

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)butane-1,1,2-triol?
The IUPAC name of 3-(methylamino)butane-1,1,2-triol (CID 174689462) is 3-(methylamino)butane-1,1,2-triol.
What is the SMILES notation for 3-(methylamino)butane-1,1,2-triol?
The canonical SMILES for 3-(methylamino)butane-1,1,2-triol is CNC(C)C(O)C(O)O.
What is the InChIKey of 3-(methylamino)butane-1,1,2-triol?
The InChIKey is PZBHFMDOAOLSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3/c1-3(6-2)4(7)5(8)9/h3-9H,1-2H3.
What are the key properties of 3-(methylamino)butane-1,1,2-triol?
3-(methylamino)butane-1,1,2-triol has a molecular weight of 135.16 g/mol, XLogP of -1.73, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)butane-1,1,2-triol is sourced from PubChem (CID 174689462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).