2-(cyclobutylmethyl)-1-[(4-methylphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C22H33N — CID 145375885

IUPAC2-(cyclobutylmethyl)-1-[(4-methylphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCc1ccc(CC2C3CCCCC3CCN2CC2CCC2)cc1
InChIInChI=1S/C22H33N/c1-17-9-11-18(12-10-17)15-22-21-8-3-2-7-20(21)13-14-23(22)16-19-5-4-6-19/h9-12,19-22H,2-8,13-16H2,1H3
InChIKeyHJRVWCLIFGFLPK-UHFFFAOYSA-N
MW311.51 g/mol
LogP5.22
Rot. Bonds4

About 2-(cyclobutylmethyl)-1-[(4-methylphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

2-(cyclobutylmethyl)-1-[(4-methylphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 145375885) has the molecular formula C22H33N and a molecular weight of 311.51 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-1-[(4-methylphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-1-[(4-methylphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID145375885
Molecular FormulaC22H33N
Molecular Weight311.51 g/mol
Exact Mass311.26
IUPAC Name2-(cyclobutylmethyl)-1-[(4-methylphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCc1ccc(CC2C3CCCCC3CCN2CC2CCC2)cc1
InChIInChI=1S/C22H33N/c1-17-9-11-18(12-10-17)15-22-21-8-3-2-7-20(21)13-14-23(22)16-19-5-4-6-19/h9-12,19-22H,2-8,13-16H2,1H3
InChIKeyHJRVWCLIFGFLPK-UHFFFAOYSA-N
XLogP5.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.51
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-1-[(4-methylphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of 2-(cyclobutylmethyl)-1-[(4-methylphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 145375885) is 2-(cyclobutylmethyl)-1-[(4-methylphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for 2-(cyclobutylmethyl)-1-[(4-methylphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for 2-(cyclobutylmethyl)-1-[(4-methylphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is Cc1ccc(CC2C3CCCCC3CCN2CC2CCC2)cc1.
What is the InChIKey of 2-(cyclobutylmethyl)-1-[(4-methylphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is HJRVWCLIFGFLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N/c1-17-9-11-18(12-10-17)15-22-21-8-3-2-7-20(21)13-14-23(22)16-19-5-4-6-19/h9-12,19-22H,2-8,13-16H2,1H3.
What are the key properties of 2-(cyclobutylmethyl)-1-[(4-methylphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
2-(cyclobutylmethyl)-1-[(4-methylphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 311.51 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-1-[(4-methylphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 145375885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).