1-[3-[4-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methylamino]methyl]phenyl]phenyl]ethanone

C26H31NO — CID 71450527

IUPAC1-[3-[4-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methylamino]methyl]phenyl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2ccc(CN(C)CC3=CC[C@H]4C[C@@H]3C4(C)C)cc2)c1
InChIInChI=1S/C26H31NO/c1-18(28)21-6-5-7-22(14-21)20-10-8-19(9-11-20)16-27(4)17-23-12-13-24-15-25(23)26(24,2)3/h5-12,14,24-25H,13,15-17H2,1-4H3/t24-,25-/m0/s1
InChIKeyOFZRQPFWQXICPT-DQEYMECFSA-N
MW373.54 g/mol
LogP5.98
Rot. Bonds6

About 1-[3-[4-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methylamino]methyl]phenyl]phenyl]ethanone

1-[3-[4-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methylamino]methyl]phenyl]phenyl]ethanone (PubChem CID 71450527) has the molecular formula C26H31NO and a molecular weight of 373.54 g/mol. Its IUPAC name is 1-[3-[4-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methylamino]methyl]phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methylamino]methyl]phenyl]phenyl]ethanone
PubChem CID71450527
Molecular FormulaC26H31NO
Molecular Weight373.54 g/mol
Exact Mass373.24
IUPAC Name1-[3-[4-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methylamino]methyl]phenyl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2ccc(CN(C)CC3=CC[C@H]4C[C@@H]3C4(C)C)cc2)c1
InChIInChI=1S/C26H31NO/c1-18(28)21-6-5-7-22(14-21)20-10-8-19(9-11-20)16-27(4)17-23-12-13-24-15-25(23)26(24,2)3/h5-12,14,24-25H,13,15-17H2,1-4H3/t24-,25-/m0/s1
InChIKeyOFZRQPFWQXICPT-DQEYMECFSA-N
XLogP5.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methylamino]methyl]phenyl]phenyl]ethanone?
The IUPAC name of 1-[3-[4-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methylamino]methyl]phenyl]phenyl]ethanone (CID 71450527) is 1-[3-[4-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methylamino]methyl]phenyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[4-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methylamino]methyl]phenyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[4-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methylamino]methyl]phenyl]phenyl]ethanone is CC(=O)c1cccc(-c2ccc(CN(C)CC3=CC[C@H]4C[C@@H]3C4(C)C)cc2)c1.
What is the InChIKey of 1-[3-[4-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methylamino]methyl]phenyl]phenyl]ethanone?
The InChIKey is OFZRQPFWQXICPT-DQEYMECFSA-N. The full InChI is InChI=1S/C26H31NO/c1-18(28)21-6-5-7-22(14-21)20-10-8-19(9-11-20)16-27(4)17-23-12-13-24-15-25(23)26(24,2)3/h5-12,14,24-25H,13,15-17H2,1-4H3/t24-,25-/m0/s1.
What are the key properties of 1-[3-[4-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methylamino]methyl]phenyl]phenyl]ethanone?
1-[3-[4-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methylamino]methyl]phenyl]phenyl]ethanone has a molecular weight of 373.54 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methylamino]methyl]phenyl]phenyl]ethanone is sourced from PubChem (CID 71450527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).