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

C8H19NO2 — CID 87637565

IUPAC3-[butyl(methyl)amino]propane-1,1-diol
SMILESCCCCN(C)CCC(O)O
InChIInChI=1S/C8H19NO2/c1-3-4-6-9(2)7-5-8(10)11/h8,10-11H,3-7H2,1-2H3
InChIKeyYNKLACMMNDANHB-UHFFFAOYSA-N
MW161.25 g/mol
LogP0.42
Rot. Bonds6

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

3-[butyl(methyl)amino]propane-1,1-diol (PubChem CID 87637565) has the molecular formula C8H19NO2 and a molecular weight of 161.25 g/mol. Its IUPAC name is 3-[butyl(methyl)amino]propane-1,1-diol.

Molecular Properties

Compound Name3-[butyl(methyl)amino]propane-1,1-diol
PubChem CID87637565
Molecular FormulaC8H19NO2
Molecular Weight161.25 g/mol
Exact Mass161.14
IUPAC Name3-[butyl(methyl)amino]propane-1,1-diol
SMILESCCCCN(C)CCC(O)O
InChIInChI=1S/C8H19NO2/c1-3-4-6-9(2)7-5-8(10)11/h8,10-11H,3-7H2,1-2H3
InChIKeyYNKLACMMNDANHB-UHFFFAOYSA-N
XLogP0.42
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(3-[dodecyl(methyl)amino]propane-1,1-diol);sulfuric acid
CID 175039128
N-butyl-N-methylpentan-1-amine
CID 54060013
N-butyl-N,4-dimethylpentan-1-amine
CID 88539043
N-butyl-N-methylbutan-1-amine;N-decyl-N-methyldecan-1-amine;N-dodecyl-N-methyldodecan-1-amine;N-hexyl-N-methylhexan-1-amine;N-methyl-N-octyloctan-1-amine
CID 158494739
2-[icosyl(methyl)amino]ethane-1,1-diol
CID 141462336
N-butyl-N-methyldodecan-1-amine;hydrochloride
CID 86105258
1-(dibutylamino)butan-1-ol
CID 19802147
1-[butyl(methyl)amino]butane-2,3-diol
CID 123630501
2-(methylamino)-4-[methyl(pentyl)amino]butanoic acid
CID 63029021
4-[butyl(methyl)amino]-2-ethoxybutanoic acid
CID 63069285
N-methyl-N-nonylundecan-1-amine
CID 603442
N-methyl-N-tridecyltetradecan-1-amine
CID 87351995

Frequently Asked Questions

What is the IUPAC name of 3-[butyl(methyl)amino]propane-1,1-diol?
The IUPAC name of 3-[butyl(methyl)amino]propane-1,1-diol (CID 87637565) is 3-[butyl(methyl)amino]propane-1,1-diol.
What is the SMILES notation for 3-[butyl(methyl)amino]propane-1,1-diol?
The canonical SMILES for 3-[butyl(methyl)amino]propane-1,1-diol is CCCCN(C)CCC(O)O.
What is the InChIKey of 3-[butyl(methyl)amino]propane-1,1-diol?
The InChIKey is YNKLACMMNDANHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO2/c1-3-4-6-9(2)7-5-8(10)11/h8,10-11H,3-7H2,1-2H3.
What are the key properties of 3-[butyl(methyl)amino]propane-1,1-diol?
3-[butyl(methyl)amino]propane-1,1-diol has a molecular weight of 161.25 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(methyl)amino]propane-1,1-diol is sourced from PubChem (CID 87637565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).