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

C16H27N — CID 54431794

IUPAC5-(4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-7-yl)pentan-1-amine
SMILESNCCCCCC1CCC2=C(CC=CC2)CC1
InChIInChI=1S/C16H27N/c17-13-5-1-2-6-14-9-11-15-7-3-4-8-16(15)12-10-14/h3-4,14H,1-2,5-13,17H2
InChIKeyWHZFDHFQJIYFAD-UHFFFAOYSA-N
MW233.40 g/mol
LogP4.34
Rot. Bonds5

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

5-(4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-7-yl)pentan-1-amine (PubChem CID 54431794) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is 5-(4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-7-yl)pentan-1-amine.

Molecular Properties

Compound Name5-(4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-7-yl)pentan-1-amine
PubChem CID54431794
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name5-(4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-7-yl)pentan-1-amine
SMILESNCCCCCC1CCC2=C(CC=CC2)CC1
InChIInChI=1S/C16H27N/c17-13-5-1-2-6-14-9-11-15-7-3-4-8-16(15)12-10-14/h3-4,14H,1-2,5-13,17H2
InChIKeyWHZFDHFQJIYFAD-UHFFFAOYSA-N
XLogP4.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-7-yl)pentan-1-amine?
The IUPAC name of 5-(4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-7-yl)pentan-1-amine (CID 54431794) is 5-(4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-7-yl)pentan-1-amine.
What is the SMILES notation for 5-(4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-7-yl)pentan-1-amine?
The canonical SMILES for 5-(4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-7-yl)pentan-1-amine is NCCCCCC1CCC2=C(CC=CC2)CC1.
What is the InChIKey of 5-(4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-7-yl)pentan-1-amine?
The InChIKey is WHZFDHFQJIYFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N/c17-13-5-1-2-6-14-9-11-15-7-3-4-8-16(15)12-10-14/h3-4,14H,1-2,5-13,17H2.
What are the key properties of 5-(4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-7-yl)pentan-1-amine?
5-(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, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-7-yl)pentan-1-amine is sourced from PubChem (CID 54431794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).