4-benzyl-5-methylhexanenitrile

C14H19N — CID 67965044

IUPAC4-benzyl-5-methylhexanenitrile
SMILESCC(C)C(CCC#N)Cc1ccccc1
InChIInChI=1S/C14H19N/c1-12(2)14(9-6-10-15)11-13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9,11H2,1-2H3
InChIKeyOMTFHXGQLAOXMB-UHFFFAOYSA-N
MW201.31 g/mol
LogP3.81
Rot. Bonds5

About 4-benzyl-5-methylhexanenitrile

4-benzyl-5-methylhexanenitrile (PubChem CID 67965044) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is 4-benzyl-5-methylhexanenitrile.

Molecular Properties

Compound Name4-benzyl-5-methylhexanenitrile
PubChem CID67965044
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC Name4-benzyl-5-methylhexanenitrile
SMILESCC(C)C(CCC#N)Cc1ccccc1
InChIInChI=1S/C14H19N/c1-12(2)14(9-6-10-15)11-13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9,11H2,1-2H3
InChIKeyOMTFHXGQLAOXMB-UHFFFAOYSA-N
XLogP3.81
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2-benzyl-3-methylbutyl)benzene
CID 22277918
[(2S)-2-ethyl-3-methylbutyl]benzene
CID 59911229
2-benzyl-3-methylbutan-1-amine
CID 59900587
ethane;(2-ethyl-3-methylbutyl)benzene
CID 166139706
(4-methyl-2-propan-2-ylpentyl)benzene
CID 59105661
[(2R)-2-(methoxymethyl)-3-methylbutyl]benzene
CID 58977165
(4R,6R)-4,6-dihydroxy-5,5-dimethyl-8-phenyloctanenitrile
CID 15786597
N-(2-cyanoethyl)-N-(1-phenylpropan-2-yl)acetamide
CID 6421727
2-benzyl-3-methylbutanenitrile;N-methylmethanamine
CID 21389679
(4R)-4-hydroxy-6-phenylhexanenitrile
CID 15648925
4-(dimethylamino)-4-phenylbutanenitrile
CID 116910022
2,3-dimethylbutylbenzene
CID 12054035

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-methylhexanenitrile?
The IUPAC name of 4-benzyl-5-methylhexanenitrile (CID 67965044) is 4-benzyl-5-methylhexanenitrile.
What is the SMILES notation for 4-benzyl-5-methylhexanenitrile?
The canonical SMILES for 4-benzyl-5-methylhexanenitrile is CC(C)C(CCC#N)Cc1ccccc1.
What is the InChIKey of 4-benzyl-5-methylhexanenitrile?
The InChIKey is OMTFHXGQLAOXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N/c1-12(2)14(9-6-10-15)11-13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9,11H2,1-2H3.
What are the key properties of 4-benzyl-5-methylhexanenitrile?
4-benzyl-5-methylhexanenitrile has a molecular weight of 201.31 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-methylhexanenitrile is sourced from PubChem (CID 67965044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).