1-[(3,5-dimethylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile

C19H27N — CID 65424458

IUPAC1-[(3,5-dimethylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)(Cc2cc(C)cc(C)c2)CC1
InChIInChI=1S/C19H27N/c1-4-5-17-6-8-19(14-20,9-7-17)13-18-11-15(2)10-16(3)12-18/h10-12,17H,4-9,13H2,1-3H3
InChIKeyBSCFMHTXFQBYGQ-UHFFFAOYSA-N
MW269.43 g/mol
LogP5.35
Rot. Bonds4

About 1-[(3,5-dimethylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile

1-[(3,5-dimethylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile (PubChem CID 65424458) has the molecular formula C19H27N and a molecular weight of 269.43 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3,5-dimethylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile
PubChem CID65424458
Molecular FormulaC19H27N
Molecular Weight269.43 g/mol
Exact Mass269.21
IUPAC Name1-[(3,5-dimethylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)(Cc2cc(C)cc(C)c2)CC1
InChIInChI=1S/C19H27N/c1-4-5-17-6-8-19(14-20,9-7-17)13-18-11-15(2)10-16(3)12-18/h10-12,17H,4-9,13H2,1-3H3
InChIKeyBSCFMHTXFQBYGQ-UHFFFAOYSA-N
XLogP5.35
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.43
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile (CID 65424458) is 1-[(3,5-dimethylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(3,5-dimethylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(3,5-dimethylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile is CCCC1CCC(C#N)(Cc2cc(C)cc(C)c2)CC1.
What is the InChIKey of 1-[(3,5-dimethylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile?
The InChIKey is BSCFMHTXFQBYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N/c1-4-5-17-6-8-19(14-20,9-7-17)13-18-11-15(2)10-16(3)12-18/h10-12,17H,4-9,13H2,1-3H3.
What are the key properties of 1-[(3,5-dimethylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile?
1-[(3,5-dimethylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile has a molecular weight of 269.43 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile is sourced from PubChem (CID 65424458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).