1-methyl-7-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2,3,4,5-tetrahydroazepine

C17H27N — CID 59390118

IUPAC1-methyl-7-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2,3,4,5-tetrahydroazepine
SMILESCC1=C(C2=CCCCCN2C)[C@H]2C[C@@H](C1)C2(C)C
InChIInChI=1S/C17H27N/c1-12-10-13-11-14(17(13,2)3)16(12)15-8-6-5-7-9-18(15)4/h8,13-14H,5-7,9-11H2,1-4H3/t13-,14-/m1/s1
InChIKeyWHGCYCFJJDBFHP-ZIAGYGMSSA-N
MW245.41 g/mol
LogP4.37
Rot. Bonds1

About 1-methyl-7-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2,3,4,5-tetrahydroazepine

1-methyl-7-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2,3,4,5-tetrahydroazepine (PubChem CID 59390118) has the molecular formula C17H27N and a molecular weight of 245.41 g/mol. Its IUPAC name is 1-methyl-7-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2,3,4,5-tetrahydroazepine.

Molecular Properties

Compound Name1-methyl-7-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2,3,4,5-tetrahydroazepine
PubChem CID59390118
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC Name1-methyl-7-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2,3,4,5-tetrahydroazepine
SMILESCC1=C(C2=CCCCCN2C)[C@H]2C[C@@H](C1)C2(C)C
InChIInChI=1S/C17H27N/c1-12-10-13-11-14(17(13,2)3)16(12)15-8-6-5-7-9-18(15)4/h8,13-14H,5-7,9-11H2,1-4H3/t13-,14-/m1/s1
InChIKeyWHGCYCFJJDBFHP-ZIAGYGMSSA-N
XLogP4.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-[4-(6-ethyl-3,5-difluorocyclohexa-1,3-dien-1-yl)-3,3,4-trimethylpentan-2-yl]-N,6-dimethylcyclohexa-1,5-dien-1-amine
CID 155106139
2-(2-Fluoro-6-methylcyclohexa-1,5-dien-1-yl)-7-propan-2-yl-2-azaspiro[3.5]nonane
CID 176552689
N-ethyl-2,3-dimethyl-3-(4-methylcyclohex-3-en-1-yl)-N-prop-1-en-2-ylbutan-1-amine
CID 68302337
1-[(1S,5S)-6,6-dimethyl-4-methylidene-2-bicyclo[3.1.1]hept-2-enyl]pyrrolidine
CID 69820972
1-methyl-7-[(1R,5R)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2,3,4,5-tetrahydroazepine
CID 70864683
1,5,5,7-tetramethyl-6-[(Z)-2-(2-methylcyclobutyl)ethenyl]-3,4-dihydro-2H-azepine
CID 71119995
6-[(Z)-2-(2,4-dimethylcyclobutyl)ethenyl]-1,5,5,7-tetramethyl-3,4-dihydro-2H-azepine
CID 71119999
(4R)-1,4,5,5,7-pentamethyl-6-[(Z)-2-(2-methylcyclobutyl)ethenyl]-3,4-dihydro-2H-azepine
CID 71130342
6-[(Z)-2-[(4R)-2,4-dimethylcyclobutyl]ethenyl]-1,5,5,7-tetramethyl-3,4-dihydro-2H-azepine
CID 71130485
1,2,3,4,7-pentamethyl-7-propan-2-yl-3,4-dihydro-2H-cyclohepta[b]pyridine
CID 91539565
(4R)-1-[(3R)-3,4-dimethylpent-1-en-2-yl]-3,3,4-trimethyl-4-(4-methylcyclohexa-1,3-dien-1-yl)piperidine
CID 118964576
6-[2-[(2,3-dimethylcyclobutyl)methyl]but-2-enyl]-1,2-dimethyl-2H-pyridine
CID 123251562

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2,3,4,5-tetrahydroazepine?
The IUPAC name of 1-methyl-7-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2,3,4,5-tetrahydroazepine (CID 59390118) is 1-methyl-7-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2,3,4,5-tetrahydroazepine.
What is the SMILES notation for 1-methyl-7-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2,3,4,5-tetrahydroazepine?
The canonical SMILES for 1-methyl-7-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2,3,4,5-tetrahydroazepine is CC1=C(C2=CCCCCN2C)[C@H]2C[C@@H](C1)C2(C)C.
What is the InChIKey of 1-methyl-7-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2,3,4,5-tetrahydroazepine?
The InChIKey is WHGCYCFJJDBFHP-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H27N/c1-12-10-13-11-14(17(13,2)3)16(12)15-8-6-5-7-9-18(15)4/h8,13-14H,5-7,9-11H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of 1-methyl-7-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2,3,4,5-tetrahydroazepine?
1-methyl-7-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2,3,4,5-tetrahydroazepine has a molecular weight of 245.41 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2,3,4,5-tetrahydroazepine is sourced from PubChem (CID 59390118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).