6-hexyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C20H33N — CID 63403821

IUPAC6-hexyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCCCCCCC1CCCc2ccccc2C1NCCC
InChIInChI=1S/C20H33N/c1-3-5-6-7-12-18-14-10-13-17-11-8-9-15-19(17)20(18)21-16-4-2/h8-9,11,15,18,20-21H,3-7,10,12-14,16H2,1-2H3
InChIKeyNDZKMGWENHGEMW-UHFFFAOYSA-N
MW287.49 g/mol
LogP5.65
Rot. Bonds8

About 6-hexyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

6-hexyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 63403821) has the molecular formula C20H33N and a molecular weight of 287.49 g/mol. Its IUPAC name is 6-hexyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound Name6-hexyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID63403821
Molecular FormulaC20H33N
Molecular Weight287.49 g/mol
Exact Mass287.26
IUPAC Name6-hexyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCCCCCCC1CCCc2ccccc2C1NCCC
InChIInChI=1S/C20H33N/c1-3-5-6-7-12-18-14-10-13-17-11-8-9-15-19(17)20(18)21-16-4-2/h8-9,11,15,18,20-21H,3-7,10,12-14,16H2,1-2H3
InChIKeyNDZKMGWENHGEMW-UHFFFAOYSA-N
XLogP5.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.49
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hexyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of 6-hexyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 63403821) is 6-hexyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for 6-hexyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for 6-hexyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is CCCCCCC1CCCc2ccccc2C1NCCC.
What is the InChIKey of 6-hexyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is NDZKMGWENHGEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N/c1-3-5-6-7-12-18-14-10-13-17-11-8-9-15-19(17)20(18)21-16-4-2/h8-9,11,15,18,20-21H,3-7,10,12-14,16H2,1-2H3.
What are the key properties of 6-hexyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
6-hexyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 287.49 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 63403821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).