1-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexane-1-carbonitrile

C16H29N — CID 65424849

IUPAC1-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCC(C)C1CCC(C#N)(CCC(C)(C)C)CC1
InChIInChI=1S/C16H29N/c1-13(2)14-6-8-16(12-17,9-7-14)11-10-15(3,4)5/h13-14H,6-11H2,1-5H3
InChIKeyJZYYWHRGEOTEMP-UHFFFAOYSA-N
MW235.41 g/mol
LogP5.17
Rot. Bonds3

About 1-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexane-1-carbonitrile

1-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexane-1-carbonitrile (PubChem CID 65424849) has the molecular formula C16H29N and a molecular weight of 235.41 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexane-1-carbonitrile
PubChem CID65424849
Molecular FormulaC16H29N
Molecular Weight235.41 g/mol
Exact Mass235.23
IUPAC Name1-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCC(C)C1CCC(C#N)(CCC(C)(C)C)CC1
InChIInChI=1S/C16H29N/c1-13(2)14-6-8-16(12-17,9-7-14)11-10-15(3,4)5/h13-14H,6-11H2,1-5H3
InChIKeyJZYYWHRGEOTEMP-UHFFFAOYSA-N
XLogP5.17
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500235.41
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3,3-dimethylbutyl)cyclopropane-1-carbonitrile
CID 118667710
1-decyl-4-propan-2-ylcyclohexane-1-carbonitrile
CID 65424660
4-(3,3-dimethylbutyl)oxane-4-carbonitrile
CID 65393336
1-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexan-1-amine
CID 63411887
4-methyl-1-(2-propan-2-yloxyethyl)cyclohexane-1-carbonitrile
CID 65379131
4-methyl-1-(4-methylpentyl)cyclohexane-1-carbonitrile
CID 83168273
1-[(1-methylpyrazol-3-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile
CID 82871368
1-(4-hydroxy-2,6-dimethylheptan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 114867143
1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79133079
1-(dimethylamino)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 62709212
1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile
CID 65423507
4-tert-butyl-1-(4-methoxybutyl)cyclohexane-1-carbonitrile
CID 104650527

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexane-1-carbonitrile (CID 65424849) is 1-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexane-1-carbonitrile is CC(C)C1CCC(C#N)(CCC(C)(C)C)CC1.
What is the InChIKey of 1-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexane-1-carbonitrile?
The InChIKey is JZYYWHRGEOTEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N/c1-13(2)14-6-8-16(12-17,9-7-14)11-10-15(3,4)5/h13-14H,6-11H2,1-5H3.
What are the key properties of 1-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexane-1-carbonitrile?
1-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexane-1-carbonitrile has a molecular weight of 235.41 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 65424849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).