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

C21H27NO — CID 86302361

IUPAC3-methoxy-N-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
SMILESCOc1ccc2c(c1)CCC(NCCCc1ccccc1)CC2
InChIInChI=1S/C21H27NO/c1-23-21-14-11-18-9-12-20(13-10-19(18)16-21)22-15-5-8-17-6-3-2-4-7-17/h2-4,6-7,11,14,16,20,22H,5,8-10,12-13,15H2,1H3
InChIKeyDCBAUCRPRDYNOG-UHFFFAOYSA-N
MW309.45 g/mol
LogP4.16
Rot. Bonds6

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

3-methoxy-N-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine (PubChem CID 86302361) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 3-methoxy-N-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine.

Molecular Properties

Compound Name3-methoxy-N-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
PubChem CID86302361
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name3-methoxy-N-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
SMILESCOc1ccc2c(c1)CCC(NCCCc1ccccc1)CC2
InChIInChI=1S/C21H27NO/c1-23-21-14-11-18-9-12-20(13-10-19(18)16-21)22-15-5-8-17-6-3-2-4-7-17/h2-4,6-7,11,14,16,20,22H,5,8-10,12-13,15H2,1H3
InChIKeyDCBAUCRPRDYNOG-UHFFFAOYSA-N
XLogP4.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methoxy-N-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-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-methoxy-N-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine?
The IUPAC name of 3-methoxy-N-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine (CID 86302361) is 3-methoxy-N-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine.
What is the SMILES notation for 3-methoxy-N-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine?
The canonical SMILES for 3-methoxy-N-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine is COc1ccc2c(c1)CCC(NCCCc1ccccc1)CC2.
What is the InChIKey of 3-methoxy-N-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine?
The InChIKey is DCBAUCRPRDYNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO/c1-23-21-14-11-18-9-12-20(13-10-19(18)16-21)22-15-5-8-17-6-3-2-4-7-17/h2-4,6-7,11,14,16,20,22H,5,8-10,12-13,15H2,1H3.
What are the key properties of 3-methoxy-N-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine?
3-methoxy-N-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine has a molecular weight of 309.45 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine is sourced from PubChem (CID 86302361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).