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

C22H27NS — CID 71462998

IUPAC1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methyl-N-[(4-thiophen-3-ylphenyl)methyl]methanamine
SMILESCN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(-c2ccsc2)cc1
InChIInChI=1S/C22H27NS/c1-22(2)20-9-8-18(21(22)12-20)14-23(3)13-16-4-6-17(7-5-16)19-10-11-24-15-19/h4-8,10-11,15,20-21H,9,12-14H2,1-3H3/t20-,21-/m0/s1
InChIKeyQBJVCTUQMUSOQF-SFTDATJTSA-N
MW337.53 g/mol
LogP5.84
Rot. Bonds5

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

1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methyl-N-[(4-thiophen-3-ylphenyl)methyl]methanamine (PubChem CID 71462998) has the molecular formula C22H27NS and a molecular weight of 337.53 g/mol. Its IUPAC name is 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methyl-N-[(4-thiophen-3-ylphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methyl-N-[(4-thiophen-3-ylphenyl)methyl]methanamine
PubChem CID71462998
Molecular FormulaC22H27NS
Molecular Weight337.53 g/mol
Exact Mass337.19
IUPAC Name1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methyl-N-[(4-thiophen-3-ylphenyl)methyl]methanamine
SMILESCN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(-c2ccsc2)cc1
InChIInChI=1S/C22H27NS/c1-22(2)20-9-8-18(21(22)12-20)14-23(3)13-16-4-6-17(7-5-16)19-10-11-24-15-19/h4-8,10-11,15,20-21H,9,12-14H2,1-3H3/t20-,21-/m0/s1
InChIKeyQBJVCTUQMUSOQF-SFTDATJTSA-N
XLogP5.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.53
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methyl-N-[(4-thiophen-3-ylphenyl)methyl]methanamine with MolForge

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Launch Full Analysis

Related Compounds

(S)-1-Propyl-3-(3-thiophen-3-yl-phenyl)-piperidine
CID 11778702
1-(3-Phenyl-cyclohex-3-enylmethyl)-4-thiophen-2-yl-1,2,3,6-tetrahydro-pyridine
CID 9974231
1-(4,5-Bis(4-(tert-butyl)phenyl)thiophen-2-yl)-N-(piperidin-4-ylmethyl)methanamine
CID 155536635
(4aR,10bR)-3-(thiophen-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride
CID 45264298
2,6-diethyl-4-(4-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine;hydrochloride
CID 54584689
1'-(thiophen-2-ylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];hydrochloride
CID 54585707
2,6-dimethyl-4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;hydrochloride
CID 54586592
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(4-thiophen-3-ylphenyl)methyl]azanium iodide
CID 71452310
N-benzyl-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-6-amine
CID 156020809
N-benzyl-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-6-amine
CID 156021265
1-(4-ethylphenyl)-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 16192662
1-(4,5-Bis(4-(tert-butyl)phenyl)thiophen-2-yl)-N-methyl-N-(piperidin-4-ylmethyl)methanamine
CID 155535364

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-thiophen-3-ylphenyl)methyl]methanamine?
The IUPAC name of 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methyl-N-[(4-thiophen-3-ylphenyl)methyl]methanamine (CID 71462998) is 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methyl-N-[(4-thiophen-3-ylphenyl)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-thiophen-3-ylphenyl)methyl]methanamine?
The canonical SMILES for 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methyl-N-[(4-thiophen-3-ylphenyl)methyl]methanamine is CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(-c2ccsc2)cc1.
What is the InChIKey of 1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methyl-N-[(4-thiophen-3-ylphenyl)methyl]methanamine?
The InChIKey is QBJVCTUQMUSOQF-SFTDATJTSA-N. The full InChI is InChI=1S/C22H27NS/c1-22(2)20-9-8-18(21(22)12-20)14-23(3)13-16-4-6-17(7-5-16)19-10-11-24-15-19/h4-8,10-11,15,20-21H,9,12-14H2,1-3H3/t20-,21-/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-thiophen-3-ylphenyl)methyl]methanamine?
1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methyl-N-[(4-thiophen-3-ylphenyl)methyl]methanamine has a molecular weight of 337.53 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 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-thiophen-3-ylphenyl)methyl]methanamine is sourced from PubChem (CID 71462998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).