1-butyl-3-methylcyclohexane-1-carbonitrile

C12H21N — CID 65377466

IUPAC1-butyl-3-methylcyclohexane-1-carbonitrile
SMILESCCCCC1(C#N)CCCC(C)C1
InChIInChI=1S/C12H21N/c1-3-4-7-12(10-13)8-5-6-11(2)9-12/h11H,3-9H2,1-2H3
InChIKeyYZYWEQRCBIWKEX-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.90
Rot. Bonds3

About 1-butyl-3-methylcyclohexane-1-carbonitrile

1-butyl-3-methylcyclohexane-1-carbonitrile (PubChem CID 65377466) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 1-butyl-3-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-butyl-3-methylcyclohexane-1-carbonitrile
PubChem CID65377466
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name1-butyl-3-methylcyclohexane-1-carbonitrile
SMILESCCCCC1(C#N)CCCC(C)C1
InChIInChI=1S/C12H21N/c1-3-4-7-12(10-13)8-5-6-11(2)9-12/h11H,3-9H2,1-2H3
InChIKeyYZYWEQRCBIWKEX-UHFFFAOYSA-N
XLogP3.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-hexyl-3-methylcyclopentane-1-carbonitrile
CID 65403275
4-methyl-1-nonylcyclohexane-1-carbonitrile
CID 65378716
1-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]-3-methylcyclohexane-1-carbonitrile
CID 19800756
1-heptyl-3-(4-hexylcyclohexyl)cyclohexane-1-carbonitrile
CID 23041602
1-dodecylcycloheptane-1-carbonitrile
CID 65392089
3-methyl-1-(3-methylbut-3-enyl)cyclopentane-1-carbonitrile
CID 130514235
1-[(3,5-dimethylphenyl)methyl]-3-methylcyclohexane-1-carbonitrile
CID 65378501
1-(1-hydroxypentyl)-3-methylcyclohexane-1-carbonitrile
CID 79133044
1-butyl-4-(1-cyclohexylcyclohexyl)cyclohexane-1-carbonitrile
CID 54332236
1-[2-(1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-3-methylcyclohexane-1-carbonitrile
CID 70406866
1-[(2,3-dichlorophenyl)methyl]-3-methylcyclohexane-1-carbonitrile
CID 107310618
4-butyloxane-4-carbonitrile
CID 65392922

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-butyl-3-methylcyclohexane-1-carbonitrile (CID 65377466) is 1-butyl-3-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-butyl-3-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-butyl-3-methylcyclohexane-1-carbonitrile is CCCCC1(C#N)CCCC(C)C1.
What is the InChIKey of 1-butyl-3-methylcyclohexane-1-carbonitrile?
The InChIKey is YZYWEQRCBIWKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-3-4-7-12(10-13)8-5-6-11(2)9-12/h11H,3-9H2,1-2H3.
What are the key properties of 1-butyl-3-methylcyclohexane-1-carbonitrile?
1-butyl-3-methylcyclohexane-1-carbonitrile has a molecular weight of 179.31 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 65377466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).