N-[(3-chloro-4-phenylphenyl)methyl]-1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methylmethanamine

C24H28ClN — CID 71534200

IUPACN-[(3-chloro-4-phenylphenyl)methyl]-1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methylmethanamine
SMILESCN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(-c2ccccc2)c(Cl)c1
InChIInChI=1S/C24H28ClN/c1-24(2)20-11-10-19(22(24)14-20)16-26(3)15-17-9-12-21(23(25)13-17)18-7-5-4-6-8-18/h4-10,12-13,20,22H,11,14-16H2,1-3H3/t20-,22-/m0/s1
InChIKeyIVECPNZTVQDDEB-UNMCSNQZSA-N
MW365.95 g/mol
LogP6.43
Rot. Bonds5

About N-[(3-chloro-4-phenylphenyl)methyl]-1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methylmethanamine

N-[(3-chloro-4-phenylphenyl)methyl]-1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methylmethanamine (PubChem CID 71534200) has the molecular formula C24H28ClN and a molecular weight of 365.95 g/mol. Its IUPAC name is N-[(3-chloro-4-phenylphenyl)methyl]-1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methylmethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-phenylphenyl)methyl]-1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methylmethanamine
PubChem CID71534200
Molecular FormulaC24H28ClN
Molecular Weight365.95 g/mol
Exact Mass365.19
IUPAC NameN-[(3-chloro-4-phenylphenyl)methyl]-1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methylmethanamine
SMILESCN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(-c2ccccc2)c(Cl)c1
InChIInChI=1S/C24H28ClN/c1-24(2)20-11-10-19(22(24)14-20)16-26(3)15-17-9-12-21(23(25)13-17)18-7-5-4-6-8-18/h4-10,12-13,20,22H,11,14-16H2,1-3H3/t20-,22-/m0/s1
InChIKeyIVECPNZTVQDDEB-UNMCSNQZSA-N
XLogP6.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.95
LogP ≤ 56.43
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 N-[(3-chloro-4-phenylphenyl)methyl]-1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methylmethanamine?
The IUPAC name of N-[(3-chloro-4-phenylphenyl)methyl]-1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methylmethanamine (CID 71534200) is N-[(3-chloro-4-phenylphenyl)methyl]-1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methylmethanamine.
What is the SMILES notation for N-[(3-chloro-4-phenylphenyl)methyl]-1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methylmethanamine?
The canonical SMILES for N-[(3-chloro-4-phenylphenyl)methyl]-1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methylmethanamine is CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(-c2ccccc2)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-phenylphenyl)methyl]-1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methylmethanamine?
The InChIKey is IVECPNZTVQDDEB-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H28ClN/c1-24(2)20-11-10-19(22(24)14-20)16-26(3)15-17-9-12-21(23(25)13-17)18-7-5-4-6-8-18/h4-10,12-13,20,22H,11,14-16H2,1-3H3/t20-,22-/m0/s1.
What are the key properties of N-[(3-chloro-4-phenylphenyl)methyl]-1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methylmethanamine?
N-[(3-chloro-4-phenylphenyl)methyl]-1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methylmethanamine has a molecular weight of 365.95 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-phenylphenyl)methyl]-1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methylmethanamine is sourced from PubChem (CID 71534200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).