3-[4-[2-(3,3-dimethyl-2-methylidenebutyl)-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]propan-1-amine

C34H40FN — CID 167303559

About 3-[4-[2-(3,3-dimethyl-2-methylidenebutyl)-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]propan-1-amine

3-[4-[2-(3,3-dimethyl-2-methylidenebutyl)-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]propan-1-amine (PubChem CID 167303559) has the molecular formula C34H40FN and a molecular weight of 481.70 g/mol. Its IUPAC name is 3-[4-[2-(3,3-dimethyl-2-methylidenebutyl)-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]propan-1-amine.

Molecular Properties

• Compound Name: 3-[4-[2-(3,3-dimethyl-2-methylidenebutyl)-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]propan-1-amine
• PubChem CID: 167303559
• Molecular Formula: C34H40FN
• Molecular Weight: 481.70 g/mol
• Exact Mass: 481.31
• IUPAC Name: 3-[4-[2-(3,3-dimethyl-2-methylidenebutyl)-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]propan-1-amine
• SMILES: C=C(Cc1ccc2c(c1)CCCC(c1ccc(C)cc1F)=C2c1ccc(CCCN)cc1)C(C)(C)C
• InChI: InChI=1S/C34H40FN/c1-23-11-17-30(32(35)20-23)31-10-6-9-28-22-26(21-24(2)34(3,4)5)14-18-29(28)33(31)27-15-12-25(13-16-27)8-7-19-36/h11-18,20,22H,2,6-10,19,21,36H2,1,3-5H3
• InChIKey: WRUOFNMRYYMBSM-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 26.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.70
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3,3-dimethyl-2-methylidenebutyl)-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]propan-1-amine?

The IUPAC name of 3-[4-[2-(3,3-dimethyl-2-methylidenebutyl)-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]propan-1-amine (CID 167303559) is 3-[4-[2-(3,3-dimethyl-2-methylidenebutyl)-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]propan-1-amine.

What is the SMILES notation for 3-[4-[2-(3,3-dimethyl-2-methylidenebutyl)-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]propan-1-amine?

The canonical SMILES for 3-[4-[2-(3,3-dimethyl-2-methylidenebutyl)-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]propan-1-amine is C=C(Cc1ccc2c(c1)CCCC(c1ccc(C)cc1F)=C2c1ccc(CCCN)cc1)C(C)(C)C.

What is the InChIKey of 3-[4-[2-(3,3-dimethyl-2-methylidenebutyl)-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]propan-1-amine?

The InChIKey is WRUOFNMRYYMBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FN/c1-23-11-17-30(32(35)20-23)31-10-6-9-28-22-26(21-24(2)34(3,4)5)14-18-29(28)33(31)27-15-12-25(13-16-27)8-7-19-36/h11-18,20,22H,2,6-10,19,21,36H2,1,3-5H3.

What are the key properties of 3-[4-[2-(3,3-dimethyl-2-methylidenebutyl)-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]propan-1-amine?

3-[4-[2-(3,3-dimethyl-2-methylidenebutyl)-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]propan-1-amine has a molecular weight of 481.70 g/mol, XLogP of 8.47, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(3,3-dimethyl-2-methylidenebutyl)-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]propan-1-amine is sourced from PubChem (CID 167303559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).