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

C25H31N — CID 71463056

IUPAC1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methyl-N-[[4-(3-methylphenyl)phenyl]methyl]methanamine
SMILESCc1cccc(-c2ccc(CN(C)CC3=CC[C@H]4C[C@@H]3C4(C)C)cc2)c1
InChIInChI=1S/C25H31N/c1-18-6-5-7-21(14-18)20-10-8-19(9-11-20)16-26(4)17-22-12-13-23-15-24(22)25(23,2)3/h5-12,14,23-24H,13,15-17H2,1-4H3/t23-,24-/m0/s1
InChIKeySBOYZYOGHJXPME-ZEQRLZLVSA-N
MW345.53 g/mol
LogP6.09
Rot. Bonds5

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

1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methyl-N-[[4-(3-methylphenyl)phenyl]methyl]methanamine (PubChem CID 71463056) has the molecular formula C25H31N and a molecular weight of 345.53 g/mol. Its IUPAC name is 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methyl-N-[[4-(3-methylphenyl)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methyl-N-[[4-(3-methylphenyl)phenyl]methyl]methanamine
PubChem CID71463056
Molecular FormulaC25H31N
Molecular Weight345.53 g/mol
Exact Mass345.25
IUPAC Name1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methyl-N-[[4-(3-methylphenyl)phenyl]methyl]methanamine
SMILESCc1cccc(-c2ccc(CN(C)CC3=CC[C@H]4C[C@@H]3C4(C)C)cc2)c1
InChIInChI=1S/C25H31N/c1-18-6-5-7-21(14-18)20-10-8-19(9-11-20)16-26(4)17-22-12-13-23-15-24(22)25(23,2)3/h5-12,14,23-24H,13,15-17H2,1-4H3/t23-,24-/m0/s1
InChIKeySBOYZYOGHJXPME-ZEQRLZLVSA-N
XLogP6.09
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.53
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methyl-N-[[4-(3-methylphenyl)phenyl]methyl]methanamine?
The IUPAC name of 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methyl-N-[[4-(3-methylphenyl)phenyl]methyl]methanamine (CID 71463056) is 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methyl-N-[[4-(3-methylphenyl)phenyl]methyl]methanamine.
What is the SMILES notation for 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methyl-N-[[4-(3-methylphenyl)phenyl]methyl]methanamine?
The canonical SMILES for 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methyl-N-[[4-(3-methylphenyl)phenyl]methyl]methanamine is Cc1cccc(-c2ccc(CN(C)CC3=CC[C@H]4C[C@@H]3C4(C)C)cc2)c1.
What is the InChIKey of 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methyl-N-[[4-(3-methylphenyl)phenyl]methyl]methanamine?
The InChIKey is SBOYZYOGHJXPME-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H31N/c1-18-6-5-7-21(14-18)20-10-8-19(9-11-20)16-26(4)17-22-12-13-23-15-24(22)25(23,2)3/h5-12,14,23-24H,13,15-17H2,1-4H3/t23-,24-/m0/s1.
What are the key properties of 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methyl-N-[[4-(3-methylphenyl)phenyl]methyl]methanamine?
1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methyl-N-[[4-(3-methylphenyl)phenyl]methyl]methanamine has a molecular weight of 345.53 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methyl-N-[[4-(3-methylphenyl)phenyl]methyl]methanamine is sourced from PubChem (CID 71463056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).