3-(oxepin-2-yl)propan-1-amine

C9H13NO — CID 57093159

IUPAC3-(oxepin-2-yl)propan-1-amine
SMILESNCCCC1=CC=CC=CO1
InChIInChI=1S/C9H13NO/c10-7-4-6-9-5-2-1-3-8-11-9/h1-3,5,8H,4,6-7,10H2
InChIKeyUWKSGRXTCWUFIE-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.71
Rot. Bonds3

About 3-(oxepin-2-yl)propan-1-amine

3-(oxepin-2-yl)propan-1-amine (PubChem CID 57093159) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 3-(oxepin-2-yl)propan-1-amine.

Molecular Properties

Compound Name3-(oxepin-2-yl)propan-1-amine
PubChem CID57093159
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name3-(oxepin-2-yl)propan-1-amine
SMILESNCCCC1=CC=CC=CO1
InChIInChI=1S/C9H13NO/c10-7-4-6-9-5-2-1-3-8-11-9/h1-3,5,8H,4,6-7,10H2
InChIKeyUWKSGRXTCWUFIE-UHFFFAOYSA-N
XLogP1.71
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(oxepin-2-yl)propan-1-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(oxepin-2-yl)propan-1-amine?
The IUPAC name of 3-(oxepin-2-yl)propan-1-amine (CID 57093159) is 3-(oxepin-2-yl)propan-1-amine.
What is the SMILES notation for 3-(oxepin-2-yl)propan-1-amine?
The canonical SMILES for 3-(oxepin-2-yl)propan-1-amine is NCCCC1=CC=CC=CO1.
What is the InChIKey of 3-(oxepin-2-yl)propan-1-amine?
The InChIKey is UWKSGRXTCWUFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c10-7-4-6-9-5-2-1-3-8-11-9/h1-3,5,8H,4,6-7,10H2.
What are the key properties of 3-(oxepin-2-yl)propan-1-amine?
3-(oxepin-2-yl)propan-1-amine has a molecular weight of 151.21 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxepin-2-yl)propan-1-amine is sourced from PubChem (CID 57093159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).