3-[(4-chlorophenyl)methyl-methylamino]-2-methylpropanenitrile

C12H15ClN2 — CID 60648042

IUPAC3-[(4-chlorophenyl)methyl-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2/c1-10(7-14)8-15(2)9-11-3-5-12(13)6-4-11/h3-6,10H,8-9H2,1-2H3
InChIKeyJMFUVFSBHYLRPE-UHFFFAOYSA-N
MW222.72 g/mol
LogP2.93
Rot. Bonds4

About 3-[(4-chlorophenyl)methyl-methylamino]-2-methylpropanenitrile

3-[(4-chlorophenyl)methyl-methylamino]-2-methylpropanenitrile (PubChem CID 60648042) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl-methylamino]-2-methylpropanenitrile
PubChem CID60648042
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name3-[(4-chlorophenyl)methyl-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2/c1-10(7-14)8-15(2)9-11-3-5-12(13)6-4-11/h3-6,10H,8-9H2,1-2H3
InChIKeyJMFUVFSBHYLRPE-UHFFFAOYSA-N
XLogP2.93
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[(4-chlorophenyl)methyl-methylamino]-2-methylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2,5-difluorophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 55148841
3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile
CID 54991877
2-[4-[[2-cyanopropyl(methyl)amino]methyl]phenyl]acetohydrazide
CID 105351827
N-[(4-chlorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine
CID 80544192
3-[1-(4-chlorophenyl)ethyl-methylamino]-2-methylpropanenitrile
CID 55149256
(E)-3-[4-[[2-cyanopropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54992370
3-[(5-chloro-2-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 79421061
N-[(4-chlorophenyl)methyl]-N,N',2-trimethylpropane-1,3-diamine
CID 62411299
N,N'-bis[(4-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 10472232
3-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]butanenitrile
CID 115254538
[(4-chlorophenyl)methyl-methylamino]methanol
CID 115229095
[(4-chlorophenyl)methyl-methylamino]methanethiol
CID 115228033

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl-methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[(4-chlorophenyl)methyl-methylamino]-2-methylpropanenitrile (CID 60648042) is 3-[(4-chlorophenyl)methyl-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[(4-chlorophenyl)methyl-methylamino]-2-methylpropanenitrile is CC(C#N)CN(C)Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl-methylamino]-2-methylpropanenitrile?
The InChIKey is JMFUVFSBHYLRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2/c1-10(7-14)8-15(2)9-11-3-5-12(13)6-4-11/h3-6,10H,8-9H2,1-2H3.
What are the key properties of 3-[(4-chlorophenyl)methyl-methylamino]-2-methylpropanenitrile?
3-[(4-chlorophenyl)methyl-methylamino]-2-methylpropanenitrile has a molecular weight of 222.72 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 60648042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).