1-(4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-7-yl)pentan-1-amine

C16H27N — CID 22758134

IUPAC1-(4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-7-yl)pentan-1-amine
SMILESCCCCC(N)C1CCC2=C(CC=CC2)CC1
InChIInChI=1S/C16H27N/c1-2-3-8-16(17)15-11-9-13-6-4-5-7-14(13)10-12-15/h4-5,15-16H,2-3,6-12,17H2,1H3
InChIKeyCZLVPXALUDXSIC-UHFFFAOYSA-N
MW233.40 g/mol
LogP4.34
Rot. Bonds4

About 1-(4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-7-yl)pentan-1-amine

1-(4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-7-yl)pentan-1-amine (PubChem CID 22758134) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is 1-(4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-7-yl)pentan-1-amine.

Molecular Properties

Compound Name1-(4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-7-yl)pentan-1-amine
PubChem CID22758134
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name1-(4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-7-yl)pentan-1-amine
SMILESCCCCC(N)C1CCC2=C(CC=CC2)CC1
InChIInChI=1S/C16H27N/c1-2-3-8-16(17)15-11-9-13-6-4-5-7-14(13)10-12-15/h4-5,15-16H,2-3,6-12,17H2,1H3
InChIKeyCZLVPXALUDXSIC-UHFFFAOYSA-N
XLogP4.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-7-yl)pentan-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 1-(4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-7-yl)pentan-1-amine?
The IUPAC name of 1-(4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-7-yl)pentan-1-amine (CID 22758134) is 1-(4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-7-yl)pentan-1-amine.
What is the SMILES notation for 1-(4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-7-yl)pentan-1-amine?
The canonical SMILES for 1-(4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-7-yl)pentan-1-amine is CCCCC(N)C1CCC2=C(CC=CC2)CC1.
What is the InChIKey of 1-(4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-7-yl)pentan-1-amine?
The InChIKey is CZLVPXALUDXSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N/c1-2-3-8-16(17)15-11-9-13-6-4-5-7-14(13)10-12-15/h4-5,15-16H,2-3,6-12,17H2,1H3.
What are the key properties of 1-(4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-7-yl)pentan-1-amine?
1-(4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-7-yl)pentan-1-amine has a molecular weight of 233.40 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-7-yl)pentan-1-amine is sourced from PubChem (CID 22758134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).