2-(chloromethyl)-3-(3,5-dimethylphenyl)propanenitrile

C12H14ClN — CID 63215043

IUPAC2-(chloromethyl)-3-(3,5-dimethylphenyl)propanenitrile
SMILESCc1cc(C)cc(CC(C#N)CCl)c1
InChIInChI=1S/C12H14ClN/c1-9-3-10(2)5-11(4-9)6-12(7-13)8-14/h3-5,12H,6-7H2,1-2H3
InChIKeyYFUCQXJWUUGOHF-UHFFFAOYSA-N
MW207.70 g/mol
LogP3.22
Rot. Bonds3

About 2-(chloromethyl)-3-(3,5-dimethylphenyl)propanenitrile

2-(chloromethyl)-3-(3,5-dimethylphenyl)propanenitrile (PubChem CID 63215043) has the molecular formula C12H14ClN and a molecular weight of 207.70 g/mol. Its IUPAC name is 2-(chloromethyl)-3-(3,5-dimethylphenyl)propanenitrile.

Molecular Properties

Compound Name2-(chloromethyl)-3-(3,5-dimethylphenyl)propanenitrile
PubChem CID63215043
Molecular FormulaC12H14ClN
Molecular Weight207.70 g/mol
Exact Mass207.08
IUPAC Name2-(chloromethyl)-3-(3,5-dimethylphenyl)propanenitrile
SMILESCc1cc(C)cc(CC(C#N)CCl)c1
InChIInChI=1S/C12H14ClN/c1-9-3-10(2)5-11(4-9)6-12(7-13)8-14/h3-5,12H,6-7H2,1-2H3
InChIKeyYFUCQXJWUUGOHF-UHFFFAOYSA-N
XLogP3.22
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-2-methylpropyl)-3,5-dimethylbenzene
CID 64666954
2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propanenitrile
CID 106869774
2-[(3-bromophenyl)methyl]-3-chloropropanenitrile
CID 63215614
1,3-bis(3,5-dimethylphenyl)propan-2-ol
CID 63411020
1-(2-chlorobutyl)-3,5-dimethylbenzene
CID 130480288
(2S)-1-(3,5-dimethylphenyl)butan-2-amine
CID 104932267
1-(chloromethyl)-3,5-dimethylbenzene;silane
CID 160884326
(2S)-2-(hydroxymethyl)-3-(4-methylphenyl)propanenitrile
CID 95032279
(2R)-1-(3,5-dimethylphenyl)propan-2-ol
CID 93461855
1,3-dimethyl-5-(2-methylpent-3-ynyl)benzene
CID 83922391
2-(bromomethyl)-3-(5-methylthiophen-3-yl)propanenitrile
CID 130558571
3-(3,5-dimethylphenyl)-2,2-dimethylpropanenitrile
CID 65379308

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-(3,5-dimethylphenyl)propanenitrile?
The IUPAC name of 2-(chloromethyl)-3-(3,5-dimethylphenyl)propanenitrile (CID 63215043) is 2-(chloromethyl)-3-(3,5-dimethylphenyl)propanenitrile.
What is the SMILES notation for 2-(chloromethyl)-3-(3,5-dimethylphenyl)propanenitrile?
The canonical SMILES for 2-(chloromethyl)-3-(3,5-dimethylphenyl)propanenitrile is Cc1cc(C)cc(CC(C#N)CCl)c1.
What is the InChIKey of 2-(chloromethyl)-3-(3,5-dimethylphenyl)propanenitrile?
The InChIKey is YFUCQXJWUUGOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN/c1-9-3-10(2)5-11(4-9)6-12(7-13)8-14/h3-5,12H,6-7H2,1-2H3.
What are the key properties of 2-(chloromethyl)-3-(3,5-dimethylphenyl)propanenitrile?
2-(chloromethyl)-3-(3,5-dimethylphenyl)propanenitrile has a molecular weight of 207.70 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-(3,5-dimethylphenyl)propanenitrile is sourced from PubChem (CID 63215043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).