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

C24H28FN — CID 71459526

IUPAC1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-[[4-(2-fluorophenyl)phenyl]methyl]-N-methylmethanamine
SMILESCN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C24H28FN/c1-24(2)20-13-12-19(22(24)14-20)16-26(3)15-17-8-10-18(11-9-17)21-6-4-5-7-23(21)25/h4-12,20,22H,13-16H2,1-3H3/t20-,22-/m0/s1
InChIKeyOIDGGLMDUTWDSB-UNMCSNQZSA-N
MW349.49 g/mol
LogP5.92
Rot. Bonds5

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

1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-[[4-(2-fluorophenyl)phenyl]methyl]-N-methylmethanamine (PubChem CID 71459526) has the molecular formula C24H28FN and a molecular weight of 349.49 g/mol. Its IUPAC name is 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-[[4-(2-fluorophenyl)phenyl]methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-[[4-(2-fluorophenyl)phenyl]methyl]-N-methylmethanamine
PubChem CID71459526
Molecular FormulaC24H28FN
Molecular Weight349.49 g/mol
Exact Mass349.22
IUPAC Name1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-[[4-(2-fluorophenyl)phenyl]methyl]-N-methylmethanamine
SMILESCN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C24H28FN/c1-24(2)20-13-12-19(22(24)14-20)16-26(3)15-17-8-10-18(11-9-17)21-6-4-5-7-23(21)25/h4-12,20,22H,13-16H2,1-3H3/t20-,22-/m0/s1
InChIKeyOIDGGLMDUTWDSB-UNMCSNQZSA-N
XLogP5.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.49
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 18790196
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1-[[4-[1-Adamantyl(phenyl)methyl]phenyl]methyl]piperidine
CID 71457597
4-Benzyl-1-[(3-fluorophenyl)methyl]piperidine
CID 792536
4-Benzyl-1-(2-fluorobenzyl)piperidine
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N-(4-ethylbenzyl)-N-(4-fluorobenzyl)amine
CID 834395
4-(3,5-difluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 9816962
4-(3,4-difluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 9881969
1-[(R)-3-(4-Fluoro-phenyl)-cyclohex-3-enylmethyl]-4-phenyl-1,2,3,6-tetrahydro-pyridine
CID 10043309
4-(4-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 10198980
4-(3-fluoro-4-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 10220697

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-[[4-(2-fluorophenyl)phenyl]methyl]-N-methylmethanamine?
The IUPAC name of 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-[[4-(2-fluorophenyl)phenyl]methyl]-N-methylmethanamine (CID 71459526) is 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-[[4-(2-fluorophenyl)phenyl]methyl]-N-methylmethanamine.
What is the SMILES notation for 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-[[4-(2-fluorophenyl)phenyl]methyl]-N-methylmethanamine?
The canonical SMILES for 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-[[4-(2-fluorophenyl)phenyl]methyl]-N-methylmethanamine is CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(-c2ccccc2F)cc1.
What is the InChIKey of 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-[[4-(2-fluorophenyl)phenyl]methyl]-N-methylmethanamine?
The InChIKey is OIDGGLMDUTWDSB-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H28FN/c1-24(2)20-13-12-19(22(24)14-20)16-26(3)15-17-8-10-18(11-9-17)21-6-4-5-7-23(21)25/h4-12,20,22H,13-16H2,1-3H3/t20-,22-/m0/s1.
What are the key properties of 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-[[4-(2-fluorophenyl)phenyl]methyl]-N-methylmethanamine?
1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-[[4-(2-fluorophenyl)phenyl]methyl]-N-methylmethanamine has a molecular weight of 349.49 g/mol, XLogP of 5.92, 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-[[4-(2-fluorophenyl)phenyl]methyl]-N-methylmethanamine is sourced from PubChem (CID 71459526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).