1-[(4-propan-2-ylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile

C20H29N — CID 65424072

IUPAC1-[(4-propan-2-ylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)(Cc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C20H29N/c1-4-5-17-10-12-20(15-21,13-11-17)14-18-6-8-19(9-7-18)16(2)3/h6-9,16-17H,4-5,10-14H2,1-3H3
InChIKeyQCUKAYXUMWWPLU-UHFFFAOYSA-N
MW283.46 g/mol
LogP5.85
Rot. Bonds5

About 1-[(4-propan-2-ylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile

1-[(4-propan-2-ylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile (PubChem CID 65424072) has the molecular formula C20H29N and a molecular weight of 283.46 g/mol. Its IUPAC name is 1-[(4-propan-2-ylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(4-propan-2-ylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile
PubChem CID65424072
Molecular FormulaC20H29N
Molecular Weight283.46 g/mol
Exact Mass283.23
IUPAC Name1-[(4-propan-2-ylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)(Cc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C20H29N/c1-4-5-17-10-12-20(15-21,13-11-17)14-18-6-8-19(9-7-18)16(2)3/h6-9,16-17H,4-5,10-14H2,1-3H3
InChIKeyQCUKAYXUMWWPLU-UHFFFAOYSA-N
XLogP5.85
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.46
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(4-propan-2-ylphenyl)methyl]-4-propylcyclohexan-1-ol
CID 65147469
1-(2,3-dihydro-1H-inden-5-ylmethyl)-4-propylcyclohexane-1-carbonitrile
CID 65423485
1-[(3,5-dimethylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65424458
1-[(2-fluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65425616
1-ethyl-4-propylcyclohexane-1-carbonitrile
CID 65425800
1-[(1-methylpyrazol-3-yl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 82871247
1-[(3-nitrophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65423673
1-[(4-bromophenyl)methyl]-4-tert-butylcyclohexane-1-carbonitrile
CID 65401842
1-[(2,5-difluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65425034
1-[(2-bromo-4-fluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65424452
1-[(5-bromo-2-fluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65423876
1-[[4-(2-methylpropyl)phenyl]methyl]cyclopropane-1-carbonitrile
CID 116837060

Frequently Asked Questions

What is the IUPAC name of 1-[(4-propan-2-ylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(4-propan-2-ylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile (CID 65424072) is 1-[(4-propan-2-ylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(4-propan-2-ylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(4-propan-2-ylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile is CCCC1CCC(C#N)(Cc2ccc(C(C)C)cc2)CC1.
What is the InChIKey of 1-[(4-propan-2-ylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile?
The InChIKey is QCUKAYXUMWWPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N/c1-4-5-17-10-12-20(15-21,13-11-17)14-18-6-8-19(9-7-18)16(2)3/h6-9,16-17H,4-5,10-14H2,1-3H3.
What are the key properties of 1-[(4-propan-2-ylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile?
1-[(4-propan-2-ylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile has a molecular weight of 283.46 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-propan-2-ylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile is sourced from PubChem (CID 65424072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).