3-(3-chloro-N,2-dimethylanilino)butanenitrile

C12H15ClN2 — CID 82114706

IUPAC3-(3-chloro-N,2-dimethylanilino)butanenitrile
SMILESCc1c(Cl)cccc1N(C)C(C)CC#N
InChIInChI=1S/C12H15ClN2/c1-9(7-8-14)15(3)12-6-4-5-11(13)10(12)2/h4-6,9H,7H2,1-3H3
InChIKeyGDNZHFIHWOSKMS-UHFFFAOYSA-N
MW222.72 g/mol
LogP3.39
Rot. Bonds3

About 3-(3-chloro-N,2-dimethylanilino)butanenitrile

3-(3-chloro-N,2-dimethylanilino)butanenitrile (PubChem CID 82114706) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is 3-(3-chloro-N,2-dimethylanilino)butanenitrile.

Molecular Properties

Compound Name3-(3-chloro-N,2-dimethylanilino)butanenitrile
PubChem CID82114706
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name3-(3-chloro-N,2-dimethylanilino)butanenitrile
SMILESCc1c(Cl)cccc1N(C)C(C)CC#N
InChIInChI=1S/C12H15ClN2/c1-9(7-8-14)15(3)12-6-4-5-11(13)10(12)2/h4-6,9H,7H2,1-3H3
InChIKeyGDNZHFIHWOSKMS-UHFFFAOYSA-N
XLogP3.39
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromo-N-methylanilino)butanenitrile
CID 82119794
3-N-(3-chloro-2-methylphenyl)-3-N-methylbutane-1,3-diamine
CID 82115193
3-[2-(chloromethyl)-N-methylanilino]butanenitrile
CID 63223475
3-(4-amino-5-chloro-N,2-dimethylanilino)butanenitrile
CID 115554948
3-[2-(1-aminoethyl)-3-methoxy-N-methylanilino]butanenitrile
CID 113389009
2-amino-3-[1-cyanopropan-2-yl(methyl)amino]benzoic acid
CID 115546069
3-(N,4-dimethylanilino)butanenitrile
CID 82111722
3-chloro-N,2-dimethyl-N-propylaniline
CID 123602210
2-chloro-6-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
CID 55211054
3-(2-amino-N,4-dimethylanilino)butanenitrile
CID 63225776
3-[(5-chloro-2,3-dioxo-1H-indol-6-yl)-methylamino]butanenitrile
CID 79335888
3-chloro-N-(2-chloroethyl)-N,2-dimethylaniline
CID 82114001

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-N,2-dimethylanilino)butanenitrile?
The IUPAC name of 3-(3-chloro-N,2-dimethylanilino)butanenitrile (CID 82114706) is 3-(3-chloro-N,2-dimethylanilino)butanenitrile.
What is the SMILES notation for 3-(3-chloro-N,2-dimethylanilino)butanenitrile?
The canonical SMILES for 3-(3-chloro-N,2-dimethylanilino)butanenitrile is Cc1c(Cl)cccc1N(C)C(C)CC#N.
What is the InChIKey of 3-(3-chloro-N,2-dimethylanilino)butanenitrile?
The InChIKey is GDNZHFIHWOSKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2/c1-9(7-8-14)15(3)12-6-4-5-11(13)10(12)2/h4-6,9H,7H2,1-3H3.
What are the key properties of 3-(3-chloro-N,2-dimethylanilino)butanenitrile?
3-(3-chloro-N,2-dimethylanilino)butanenitrile has a molecular weight of 222.72 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-N,2-dimethylanilino)butanenitrile is sourced from PubChem (CID 82114706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).