1-amino-5-methyl-1-(oxiran-2-yl)hex-4-en-1-ol

C9H17NO2 — CID 146180447

IUPAC1-amino-5-methyl-1-(oxiran-2-yl)hex-4-en-1-ol
SMILESCC(C)=CCCC(N)(O)C1CO1
InChIInChI=1S/C9H17NO2/c1-7(2)4-3-5-9(10,11)8-6-12-8/h4,8,11H,3,5-6,10H2,1-2H3
InChIKeyYFJPLVKPFUEVQU-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.78
Rot. Bonds4

About 1-amino-5-methyl-1-(oxiran-2-yl)hex-4-en-1-ol

1-amino-5-methyl-1-(oxiran-2-yl)hex-4-en-1-ol (PubChem CID 146180447) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-amino-5-methyl-1-(oxiran-2-yl)hex-4-en-1-ol.

Molecular Properties

Compound Name1-amino-5-methyl-1-(oxiran-2-yl)hex-4-en-1-ol
PubChem CID146180447
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name1-amino-5-methyl-1-(oxiran-2-yl)hex-4-en-1-ol
SMILESCC(C)=CCCC(N)(O)C1CO1
InChIInChI=1S/C9H17NO2/c1-7(2)4-3-5-9(10,11)8-6-12-8/h4,8,11H,3,5-6,10H2,1-2H3
InChIKeyYFJPLVKPFUEVQU-UHFFFAOYSA-N
XLogP0.78
TPSA58.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-amino-5-methyl-1-(oxiran-2-yl)hex-4-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(methoxymethoxy)-6-methylhept-5-en-2-yl]oxirane
CID 11435847
2-[(1Z)-2,6-dimethylhepta-1,5-dienyl]oxirane
CID 11446544
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-en-2-ol
CID 11470214
(2S)-2-(5-methylhex-4-enyl)oxirane
CID 102089561
2,6,10-trimethyldodeca-2,10-dien-6-ol
CID 174144692
2,6,9,13-tetramethyltetradeca-2,12-dien-7-yne-6,9-diol
CID 12009845
(3S)-3-amino-3,7-dimethyloct-6-enal
CID 147415648
(4R)-4,8-dimethylnon-7-en-4-ol
CID 90181485
(5E)-2-cyclopropyl-6,10-dimethylundeca-5,9-dien-2-ol
CID 15599953
(2S)-2-[(2R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol
CID 10881524
2-(2,6-dimethylhepta-1,5-dienyl)-1,3-oxathiolane
CID 53423091
(2S)-2-[(2R,5S)-5-[(2R,5S)-5-[(2R,5S)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol
CID 163001933

Frequently Asked Questions

What is the IUPAC name of 1-amino-5-methyl-1-(oxiran-2-yl)hex-4-en-1-ol?
The IUPAC name of 1-amino-5-methyl-1-(oxiran-2-yl)hex-4-en-1-ol (CID 146180447) is 1-amino-5-methyl-1-(oxiran-2-yl)hex-4-en-1-ol.
What is the SMILES notation for 1-amino-5-methyl-1-(oxiran-2-yl)hex-4-en-1-ol?
The canonical SMILES for 1-amino-5-methyl-1-(oxiran-2-yl)hex-4-en-1-ol is CC(C)=CCCC(N)(O)C1CO1.
What is the InChIKey of 1-amino-5-methyl-1-(oxiran-2-yl)hex-4-en-1-ol?
The InChIKey is YFJPLVKPFUEVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-7(2)4-3-5-9(10,11)8-6-12-8/h4,8,11H,3,5-6,10H2,1-2H3.
What are the key properties of 1-amino-5-methyl-1-(oxiran-2-yl)hex-4-en-1-ol?
1-amino-5-methyl-1-(oxiran-2-yl)hex-4-en-1-ol has a molecular weight of 171.24 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-5-methyl-1-(oxiran-2-yl)hex-4-en-1-ol is sourced from PubChem (CID 146180447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).