4-tert-butyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carbonitrile

C19H27N — CID 65402458

IUPAC4-tert-butyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carbonitrile
SMILESCc1cccc(CC2(C#N)CCC(C(C)(C)C)CC2)c1
InChIInChI=1S/C19H27N/c1-15-6-5-7-16(12-15)13-19(14-20)10-8-17(9-11-19)18(2,3)4/h5-7,12,17H,8-11,13H2,1-4H3
InChIKeyFIIQCOYJOVJJPK-UHFFFAOYSA-N
MW269.43 g/mol
LogP5.28
Rot. Bonds2

About 4-tert-butyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carbonitrile

4-tert-butyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carbonitrile (PubChem CID 65402458) has the molecular formula C19H27N and a molecular weight of 269.43 g/mol. Its IUPAC name is 4-tert-butyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carbonitrile
PubChem CID65402458
Molecular FormulaC19H27N
Molecular Weight269.43 g/mol
Exact Mass269.21
IUPAC Name4-tert-butyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carbonitrile
SMILESCc1cccc(CC2(C#N)CCC(C(C)(C)C)CC2)c1
InChIInChI=1S/C19H27N/c1-15-6-5-7-16(12-15)13-19(14-20)10-8-17(9-11-19)18(2,3)4/h5-7,12,17H,8-11,13H2,1-4H3
InChIKeyFIIQCOYJOVJJPK-UHFFFAOYSA-N
XLogP5.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.43
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-tert-butyl-1-[(3-methylphenyl)methyl]cyclohexan-1-amine
CID 60799490
1-[(4-bromophenyl)methyl]-4-tert-butylcyclohexane-1-carbonitrile
CID 65401842
1-[(3-chlorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 65376639
1-[(3,5-dimethylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65424458
4-tert-butyl-1-[(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile
CID 65402654
1-[(3-fluorophenyl)methyl]-3-methylcyclopentane-1-carbonitrile
CID 65401046
1-[(5-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carbonitrile
CID 65400226
2-tert-butyl-1-[(3-methylphenyl)methyl]cyclohexan-1-amine
CID 60797418
1-[(3-nitrophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65423673
4-tert-butyl-1-[(3-fluorophenyl)methyl]cycloheptan-1-amine
CID 65089483
4-tert-butyl-1-(1,3-thiazol-5-ylmethyl)cyclohexane-1-carbonitrile
CID 112645121
1-(4-tert-butylcyclohexyl)-2-(3-methylphenyl)ethanamine
CID 63527430

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-tert-butyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carbonitrile (CID 65402458) is 4-tert-butyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-tert-butyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-tert-butyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carbonitrile is Cc1cccc(CC2(C#N)CCC(C(C)(C)C)CC2)c1.
What is the InChIKey of 4-tert-butyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carbonitrile?
The InChIKey is FIIQCOYJOVJJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N/c1-15-6-5-7-16(12-15)13-19(14-20)10-8-17(9-11-19)18(2,3)4/h5-7,12,17H,8-11,13H2,1-4H3.
What are the key properties of 4-tert-butyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carbonitrile?
4-tert-butyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carbonitrile has a molecular weight of 269.43 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 65402458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).