2-chloro-4-[2-cyanopropyl(methyl)amino]benzonitrile

C12H12ClN3 — CID 62944337

IUPAC2-chloro-4-[2-cyanopropyl(methyl)amino]benzonitrile
SMILESCC(C#N)CN(C)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H12ClN3/c1-9(6-14)8-16(2)11-4-3-10(7-15)12(13)5-11/h3-5,9H,8H2,1-2H3
InChIKeyVXBQQSBMHBVZFQ-UHFFFAOYSA-N
MW233.70 g/mol
LogP2.81
Rot. Bonds3

About 2-chloro-4-[2-cyanopropyl(methyl)amino]benzonitrile

2-chloro-4-[2-cyanopropyl(methyl)amino]benzonitrile (PubChem CID 62944337) has the molecular formula C12H12ClN3 and a molecular weight of 233.70 g/mol. Its IUPAC name is 2-chloro-4-[2-cyanopropyl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[2-cyanopropyl(methyl)amino]benzonitrile
PubChem CID62944337
Molecular FormulaC12H12ClN3
Molecular Weight233.70 g/mol
Exact Mass233.07
IUPAC Name2-chloro-4-[2-cyanopropyl(methyl)amino]benzonitrile
SMILESCC(C#N)CN(C)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H12ClN3/c1-9(6-14)8-16(2)11-4-3-10(7-15)12(13)5-11/h3-5,9H,8H2,1-2H3
InChIKeyVXBQQSBMHBVZFQ-UHFFFAOYSA-N
XLogP2.81
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dichloro-N-methylanilino)-2-methylpropanenitrile
CID 82117804
2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzonitrile
CID 55152425
4-[(3-amino-4-methylpentyl)-methylamino]-2-chlorobenzonitrile
CID 113285627
2-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile
CID 80708433
2-chloro-4-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 62944238
3-[4-(dimethylamino)-N-methylanilino]-2-methylpropanenitrile
CID 82113965
3-[4-(chloromethyl)-N,3-dimethylanilino]-2-methylpropanenitrile
CID 62130145
3-(4-bromo-N,3-dimethylanilino)-2-methylpropanenitrile
CID 82122945
3-(3-amino-N,4-dimethylanilino)-2-methylpropanenitrile
CID 62912327
2-chloro-4-[cyclopentylmethyl(methyl)amino]benzonitrile
CID 63657360
2-chloro-4-[2-ethoxyethyl(methyl)amino]benzonitrile
CID 81056253
5-[2-cyanopropyl(methyl)amino]pyridine-2-carbonitrile
CID 115487373

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-cyanopropyl(methyl)amino]benzonitrile?
The IUPAC name of 2-chloro-4-[2-cyanopropyl(methyl)amino]benzonitrile (CID 62944337) is 2-chloro-4-[2-cyanopropyl(methyl)amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[2-cyanopropyl(methyl)amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[2-cyanopropyl(methyl)amino]benzonitrile is CC(C#N)CN(C)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[2-cyanopropyl(methyl)amino]benzonitrile?
The InChIKey is VXBQQSBMHBVZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3/c1-9(6-14)8-16(2)11-4-3-10(7-15)12(13)5-11/h3-5,9H,8H2,1-2H3.
What are the key properties of 2-chloro-4-[2-cyanopropyl(methyl)amino]benzonitrile?
2-chloro-4-[2-cyanopropyl(methyl)amino]benzonitrile has a molecular weight of 233.70 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-cyanopropyl(methyl)amino]benzonitrile is sourced from PubChem (CID 62944337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).