1-[butyl(methyl)amino]butane-2,3-diol

C9H21NO2 — CID 123630501

IUPAC1-[butyl(methyl)amino]butane-2,3-diol
SMILESCCCCN(C)CC(O)C(C)O
InChIInChI=1S/C9H21NO2/c1-4-5-6-10(3)7-9(12)8(2)11/h8-9,11-12H,4-7H2,1-3H3
InChIKeyOXYIRPGESFJDEW-UHFFFAOYSA-N
MW175.27 g/mol
LogP0.46
Rot. Bonds6

About 1-[butyl(methyl)amino]butane-2,3-diol

1-[butyl(methyl)amino]butane-2,3-diol (PubChem CID 123630501) has the molecular formula C9H21NO2 and a molecular weight of 175.27 g/mol. Its IUPAC name is 1-[butyl(methyl)amino]butane-2,3-diol.

Molecular Properties

Compound Name1-[butyl(methyl)amino]butane-2,3-diol
PubChem CID123630501
Molecular FormulaC9H21NO2
Molecular Weight175.27 g/mol
Exact Mass175.16
IUPAC Name1-[butyl(methyl)amino]butane-2,3-diol
SMILESCCCCN(C)CC(O)C(C)O
InChIInChI=1S/C9H21NO2/c1-4-5-6-10(3)7-9(12)8(2)11/h8-9,11-12H,4-7H2,1-3H3
InChIKeyOXYIRPGESFJDEW-UHFFFAOYSA-N
XLogP0.46
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[methyl(octyl)amino]propan-2-ol
CID 62333367
2-[icosyl(methyl)amino]ethane-1,1-diol
CID 141462336
(2R,3S,4R,5R)-6-[heptadecyl(methyl)amino]hexane-1,2,3,4,5-pentol
CID 10478004
1-[butyl(methyl)amino]-3-(propan-2-ylamino)propan-2-ol
CID 43165831
6-[methyl(undecyl)amino]hexane-1,2,3,4,5-pentol
CID 72549336
(2R,3S,4R,5R)-6-[dodecyl(methyl)amino]hexane-1,2,3,4,5-pentol
CID 10316673
N-methyl-N-(2-methylpropyl)butan-1-amine;pentan-1-ol
CID 169214639
N-butyl-N,4-dimethylpentan-1-amine
CID 88539043
1-[2-hydroxybutyl-[3-[(2-hydroxy-3-methylheptadecyl)-methylamino]propyl]amino]octadecan-2-ol
CID 58527621
3-[butyl(methyl)amino]propane-1,1-diol
CID 87637565
1-N,2-N,2-N-trimethyl-1-N-pentylpropane-1,2-diamine
CID 123552259
3-[butyl(methyl)amino]-2-hydroxypropane-1-sulfonic acid
CID 163987665

Frequently Asked Questions

What is the IUPAC name of 1-[butyl(methyl)amino]butane-2,3-diol?
The IUPAC name of 1-[butyl(methyl)amino]butane-2,3-diol (CID 123630501) is 1-[butyl(methyl)amino]butane-2,3-diol.
What is the SMILES notation for 1-[butyl(methyl)amino]butane-2,3-diol?
The canonical SMILES for 1-[butyl(methyl)amino]butane-2,3-diol is CCCCN(C)CC(O)C(C)O.
What is the InChIKey of 1-[butyl(methyl)amino]butane-2,3-diol?
The InChIKey is OXYIRPGESFJDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO2/c1-4-5-6-10(3)7-9(12)8(2)11/h8-9,11-12H,4-7H2,1-3H3.
What are the key properties of 1-[butyl(methyl)amino]butane-2,3-diol?
1-[butyl(methyl)amino]butane-2,3-diol has a molecular weight of 175.27 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(methyl)amino]butane-2,3-diol is sourced from PubChem (CID 123630501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).