3-benzyl-3-methyl-4-methylidenehexanenitrile

C15H19N — CID 139524503

IUPAC3-benzyl-3-methyl-4-methylidenehexanenitrile
SMILESC=C(CC)C(C)(CC#N)Cc1ccccc1
InChIInChI=1S/C15H19N/c1-4-13(2)15(3,10-11-16)12-14-8-6-5-7-9-14/h5-9H,2,4,10,12H2,1,3H3
InChIKeyXAIMRQVLGQZIPP-UHFFFAOYSA-N
MW213.32 g/mol
LogP4.12
Rot. Bonds5

About 3-benzyl-3-methyl-4-methylidenehexanenitrile

3-benzyl-3-methyl-4-methylidenehexanenitrile (PubChem CID 139524503) has the molecular formula C15H19N and a molecular weight of 213.32 g/mol. Its IUPAC name is 3-benzyl-3-methyl-4-methylidenehexanenitrile.

Molecular Properties

Compound Name3-benzyl-3-methyl-4-methylidenehexanenitrile
PubChem CID139524503
Molecular FormulaC15H19N
Molecular Weight213.32 g/mol
Exact Mass213.15
IUPAC Name3-benzyl-3-methyl-4-methylidenehexanenitrile
SMILESC=C(CC)C(C)(CC#N)Cc1ccccc1
InChIInChI=1S/C15H19N/c1-4-13(2)15(3,10-11-16)12-14-8-6-5-7-9-14/h5-9H,2,4,10,12H2,1,3H3
InChIKeyXAIMRQVLGQZIPP-UHFFFAOYSA-N
XLogP4.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-2-methylbutanenitrile
CID 65377862
(2R)-2-benzyl-2-hydroxybutanenitrile
CID 124564557
2-benzyl-2-hydroxypropanedinitrile
CID 15525239
(2S)-2-bromo-2-chloro-3-phenylpropanenitrile
CID 164682324
(3S)-3-hydroxy-3-phenylbutanenitrile
CID 792926
2-benzyl-3,3,3-trifluoro-2-methylpropanenitrile
CID 122229682
2-benzyl-2-methylbutanoate
CID 53446573
(2S)-2-methyl-3-phenyl-2-trimethylsilyloxypropanenitrile
CID 12024907
[2,3-dimethyl-2-(2,2,2-trifluoroethyl)but-3-enyl]benzene
CID 166944677
1-[(2S)-2-benzyl-2,3-dimethylbut-3-enyl]-4-ethoxybenzene
CID 142249658
N-cyano-N-ethyl-2,2-dimethyl-3-phenylpropanamide
CID 87927480
2,2-dibenzyl-3-hydroxypropanenitrile
CID 15566621

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-methyl-4-methylidenehexanenitrile?
The IUPAC name of 3-benzyl-3-methyl-4-methylidenehexanenitrile (CID 139524503) is 3-benzyl-3-methyl-4-methylidenehexanenitrile.
What is the SMILES notation for 3-benzyl-3-methyl-4-methylidenehexanenitrile?
The canonical SMILES for 3-benzyl-3-methyl-4-methylidenehexanenitrile is C=C(CC)C(C)(CC#N)Cc1ccccc1.
What is the InChIKey of 3-benzyl-3-methyl-4-methylidenehexanenitrile?
The InChIKey is XAIMRQVLGQZIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N/c1-4-13(2)15(3,10-11-16)12-14-8-6-5-7-9-14/h5-9H,2,4,10,12H2,1,3H3.
What are the key properties of 3-benzyl-3-methyl-4-methylidenehexanenitrile?
3-benzyl-3-methyl-4-methylidenehexanenitrile has a molecular weight of 213.32 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-methyl-4-methylidenehexanenitrile is sourced from PubChem (CID 139524503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).