N-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine

C20H25N — CID 15061903

IUPACN-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
SMILESc1ccc(CCCNC2CCCc3ccccc3C2)cc1
InChIInChI=1S/C20H25N/c1-2-8-17(9-3-1)10-7-15-21-20-14-6-13-18-11-4-5-12-19(18)16-20/h1-5,8-9,11-12,20-21H,6-7,10,13-16H2
InChIKeyFDSZWLBARCCOSW-UHFFFAOYSA-N
MW279.43 g/mol
LogP4.16
Rot. Bonds5

About N-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine

N-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine (PubChem CID 15061903) has the molecular formula C20H25N and a molecular weight of 279.43 g/mol. Its IUPAC name is N-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine.

Molecular Properties

Compound NameN-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
PubChem CID15061903
Molecular FormulaC20H25N
Molecular Weight279.43 g/mol
Exact Mass279.20
IUPAC NameN-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
SMILESc1ccc(CCCNC2CCCc3ccccc3C2)cc1
InChIInChI=1S/C20H25N/c1-2-8-17(9-3-1)10-7-15-21-20-14-6-13-18-11-4-5-12-19(18)16-20/h1-5,8-9,11-12,20-21H,6-7,10,13-16H2
InChIKeyFDSZWLBARCCOSW-UHFFFAOYSA-N
XLogP4.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 54.16
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 N-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine?
The IUPAC name of N-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine (CID 15061903) is N-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine.
What is the SMILES notation for N-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine?
The canonical SMILES for N-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine is c1ccc(CCCNC2CCCc3ccccc3C2)cc1.
What is the InChIKey of N-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine?
The InChIKey is FDSZWLBARCCOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N/c1-2-8-17(9-3-1)10-7-15-21-20-14-6-13-18-11-4-5-12-19(18)16-20/h1-5,8-9,11-12,20-21H,6-7,10,13-16H2.
What are the key properties of N-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine?
N-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine has a molecular weight of 279.43 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine is sourced from PubChem (CID 15061903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).