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'}

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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).