3-iminobutan-1-ol

C4H9NO — CID 54468047

IUPAC3-iminobutan-1-ol
SMILES[H]/N=C(\C)CCO
InChIInChI=1S/C4H9NO/c1-4(5)2-3-6/h5-6H,2-3H2,1H3/b5-4+
InChIKeyQAAWQLSOCRPAOF-SNAWJCMRSA-N
MW87.12 g/mol
LogP0.41
Rot. Bonds2

About 3-iminobutan-1-ol

3-iminobutan-1-ol (PubChem CID 54468047) has the molecular formula C4H9NO and a molecular weight of 87.12 g/mol. Its IUPAC name is 3-iminobutan-1-ol.

Molecular Properties

Compound Name3-iminobutan-1-ol
PubChem CID54468047
Molecular FormulaC4H9NO
Molecular Weight87.12 g/mol
Exact Mass87.07
IUPAC Name3-iminobutan-1-ol
SMILES[H]/N=C(\C)CCO
InChIInChI=1S/C4H9NO/c1-4(5)2-3-6/h5-6H,2-3H2,1H3/b5-4+
InChIKeyQAAWQLSOCRPAOF-SNAWJCMRSA-N
XLogP0.41
TPSA44.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50087.12
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-methylhept-5-en-2-imine
CID 123766869
8-methylnon-8-en-2-imine
CID 163908836
4-ethylsulfanylbutan-2-imine
CID 142118039
7-iminooctan-1-amine
CID 174433043
4-imino-N-methylpentan-1-amine
CID 146836527
heptan-2-imine;propane;tungsten
CID 57359574
(E)-hex-4-en-2-imine
CID 15835471
3-imino-N-propan-2-ylbutan-1-amine
CID 176923530
4-imino-N,N-dimethylpentan-1-amine;uranium
CID 159962032
3-iminobutyl acetate
CID 163586069
5,5-dimethylhept-6-en-2-imine
CID 146447391
8-methyl-7-propan-2-ylnonan-2-imine
CID 58164973

Frequently Asked Questions

What is the IUPAC name of 3-iminobutan-1-ol?
The IUPAC name of 3-iminobutan-1-ol (CID 54468047) is 3-iminobutan-1-ol.
What is the SMILES notation for 3-iminobutan-1-ol?
The canonical SMILES for 3-iminobutan-1-ol is [H]/N=C(\C)CCO.
What is the InChIKey of 3-iminobutan-1-ol?
The InChIKey is QAAWQLSOCRPAOF-SNAWJCMRSA-N. The full InChI is InChI=1S/C4H9NO/c1-4(5)2-3-6/h5-6H,2-3H2,1H3/b5-4+.
What are the key properties of 3-iminobutan-1-ol?
3-iminobutan-1-ol has a molecular weight of 87.12 g/mol, XLogP of 0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iminobutan-1-ol is sourced from PubChem (CID 54468047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).