[3-methyl-4-(2-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

C25H31NO — CID 46890485

IUPAC[3-methyl-4-(2-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCc1ccccc1-c1ccc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)cc1C
InChIInChI=1S/C25H31NO/c1-17-8-6-7-9-21(17)22-11-10-19(12-18(22)2)23(27)26-16-25(5)14-20(26)13-24(3,4)15-25/h6-12,20H,13-16H2,1-5H3/t20-,25-/m1/s1
InChIKeyHHUHDROQLLILRW-CJFMBICVSA-N
MW361.53 g/mol
LogP6.01
Rot. Bonds2

About [3-methyl-4-(2-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

[3-methyl-4-(2-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 46890485) has the molecular formula C25H31NO and a molecular weight of 361.53 g/mol. Its IUPAC name is [3-methyl-4-(2-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Name[3-methyl-4-(2-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID46890485
Molecular FormulaC25H31NO
Molecular Weight361.53 g/mol
Exact Mass361.24
IUPAC Name[3-methyl-4-(2-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCc1ccccc1-c1ccc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)cc1C
InChIInChI=1S/C25H31NO/c1-17-8-6-7-9-21(17)22-11-10-19(12-18(22)2)23(27)26-16-25(5)14-20(26)13-24(3,4)15-25/h6-12,20H,13-16H2,1-5H3/t20-,25-/m1/s1
InChIKeyHHUHDROQLLILRW-CJFMBICVSA-N
XLogP6.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(2-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of [3-methyl-4-(2-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 46890485) is [3-methyl-4-(2-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for [3-methyl-4-(2-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for [3-methyl-4-(2-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is Cc1ccccc1-c1ccc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)cc1C.
What is the InChIKey of [3-methyl-4-(2-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is HHUHDROQLLILRW-CJFMBICVSA-N. The full InChI is InChI=1S/C25H31NO/c1-17-8-6-7-9-21(17)22-11-10-19(12-18(22)2)23(27)26-16-25(5)14-20(26)13-24(3,4)15-25/h6-12,20H,13-16H2,1-5H3/t20-,25-/m1/s1.
What are the key properties of [3-methyl-4-(2-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
[3-methyl-4-(2-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 361.53 g/mol, XLogP of 6.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(2-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 46890485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).