3-[4-(chloromethyl)-N,3-dimethylanilino]-2-methylpropanenitrile

C13H17ClN2 — CID 62130145

IUPAC3-[4-(chloromethyl)-N,3-dimethylanilino]-2-methylpropanenitrile
SMILESCc1cc(N(C)CC(C)C#N)ccc1CCl
InChIInChI=1S/C13H17ClN2/c1-10(8-15)9-16(3)13-5-4-12(7-14)11(2)6-13/h4-6,10H,7,9H2,1-3H3
InChIKeySBYCHVNAVLUDGI-UHFFFAOYSA-N
MW236.75 g/mol
LogP3.33
Rot. Bonds4

About 3-[4-(chloromethyl)-N,3-dimethylanilino]-2-methylpropanenitrile

3-[4-(chloromethyl)-N,3-dimethylanilino]-2-methylpropanenitrile (PubChem CID 62130145) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is 3-[4-(chloromethyl)-N,3-dimethylanilino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[4-(chloromethyl)-N,3-dimethylanilino]-2-methylpropanenitrile
PubChem CID62130145
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC Name3-[4-(chloromethyl)-N,3-dimethylanilino]-2-methylpropanenitrile
SMILESCc1cc(N(C)CC(C)C#N)ccc1CCl
InChIInChI=1S/C13H17ClN2/c1-10(8-15)9-16(3)13-5-4-12(7-14)11(2)6-13/h4-6,10H,7,9H2,1-3H3
InChIKeySBYCHVNAVLUDGI-UHFFFAOYSA-N
XLogP3.33
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(Ethyl(3-methylphenyl)amino)propanenitrile
CID 67363
2-chloro-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide
CID 12005198
[2-Methyl-4-(pyrrolidin-1-yl)benzylidene]propanedinitrile
CID 963286
3-[(3,4-Dimethylphenyl)amino]propanenitrile
CID 2416540
Malononitrile, p-(bis(2-chloroethyl)amino)benzylidene
CID 20187
Benzonitrile, 4-(bis(2-chloroethyl)amino)-
CID 153358
1,1,2-Ethanetricarbonitrile, 2-[4-(dibutylamino)phenyl]-
CID 115823
Propanedinitrile, 2-((4-(butyl(2-phenylethyl)amino)-2-methylphenyl)methylene)-
CID 44148995
4-tert-Butyl-N,N-bis(2-chloroethyl)aniline
CID 318983
Propanedinitrile, 2-[[4-[ethyl(phenylmethyl)amino]-2-methylphenyl]methylene]-
CID 44148544
Propanenitrile, 3,3'-((3-methylphenyl)imino)bis-
CID 87855
Benzenamine, N-(2-chloroethyl)-N-ethyl-3-methyl-
CID 89754

Frequently Asked Questions

What is the IUPAC name of 3-[4-(chloromethyl)-N,3-dimethylanilino]-2-methylpropanenitrile?
The IUPAC name of 3-[4-(chloromethyl)-N,3-dimethylanilino]-2-methylpropanenitrile (CID 62130145) is 3-[4-(chloromethyl)-N,3-dimethylanilino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[4-(chloromethyl)-N,3-dimethylanilino]-2-methylpropanenitrile?
The canonical SMILES for 3-[4-(chloromethyl)-N,3-dimethylanilino]-2-methylpropanenitrile is Cc1cc(N(C)CC(C)C#N)ccc1CCl.
What is the InChIKey of 3-[4-(chloromethyl)-N,3-dimethylanilino]-2-methylpropanenitrile?
The InChIKey is SBYCHVNAVLUDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2/c1-10(8-15)9-16(3)13-5-4-12(7-14)11(2)6-13/h4-6,10H,7,9H2,1-3H3.
What are the key properties of 3-[4-(chloromethyl)-N,3-dimethylanilino]-2-methylpropanenitrile?
3-[4-(chloromethyl)-N,3-dimethylanilino]-2-methylpropanenitrile has a molecular weight of 236.75 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)-N,3-dimethylanilino]-2-methylpropanenitrile is sourced from PubChem (CID 62130145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).