2-chloro-6-[1-methoxypropan-2-yl(methyl)amino]benzonitrile

C12H15ClN2O — CID 55211054

IUPAC2-chloro-6-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
SMILESCOCC(C)N(C)c1cccc(Cl)c1C#N
InChIInChI=1S/C12H15ClN2O/c1-9(8-16-3)15(2)12-6-4-5-11(13)10(12)7-14/h4-6,9H,8H2,1-3H3
InChIKeyYDSVSNARXFAUEQ-UHFFFAOYSA-N
MW238.72 g/mol
LogP2.68
Rot. Bonds4

About 2-chloro-6-[1-methoxypropan-2-yl(methyl)amino]benzonitrile

2-chloro-6-[1-methoxypropan-2-yl(methyl)amino]benzonitrile (PubChem CID 55211054) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 2-chloro-6-[1-methoxypropan-2-yl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
PubChem CID55211054
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name2-chloro-6-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
SMILESCOCC(C)N(C)c1cccc(Cl)c1C#N
InChIInChI=1S/C12H15ClN2O/c1-9(8-16-3)15(2)12-6-4-5-11(13)10(12)7-14/h4-6,9H,8H2,1-3H3
InChIKeyYDSVSNARXFAUEQ-UHFFFAOYSA-N
XLogP2.68
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-[1-(2-chlorophenyl)ethyl-methylamino]benzonitrile
CID 63510170
2-[butyl(methyl)amino]-6-chlorobenzonitrile
CID 60678513
2-N-(1-methoxypropan-2-yl)-2-N-methylbenzene-1,2-diamine
CID 61449915
2,3-difluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
CID 107933486
2-chloro-6-[ethyl(2-ethylbutyl)amino]benzonitrile
CID 63510789
2-chloro-6-(4-fluoro-N-methylanilino)benzonitrile
CID 62497066
3-(3-chloro-N,2-dimethylanilino)butanenitrile
CID 82114706
ethyl 2-(3-chloro-2-cyano-N-methylanilino)acetate
CID 62496387
4-amino-3-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
CID 104711661
methyl 3-[3-chloro-2-cyano-N-(2-methoxyethyl)anilino]propanoate
CID 115534536
(1R)-1-[2-[1-methoxypropan-2-yl(methyl)amino]phenyl]ethanol
CID 78940310
2-chloro-6-(1-ethoxypropan-2-ylamino)benzonitrile
CID 62502456

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[1-methoxypropan-2-yl(methyl)amino]benzonitrile?
The IUPAC name of 2-chloro-6-[1-methoxypropan-2-yl(methyl)amino]benzonitrile (CID 55211054) is 2-chloro-6-[1-methoxypropan-2-yl(methyl)amino]benzonitrile.
What is the SMILES notation for 2-chloro-6-[1-methoxypropan-2-yl(methyl)amino]benzonitrile?
The canonical SMILES for 2-chloro-6-[1-methoxypropan-2-yl(methyl)amino]benzonitrile is COCC(C)N(C)c1cccc(Cl)c1C#N.
What is the InChIKey of 2-chloro-6-[1-methoxypropan-2-yl(methyl)amino]benzonitrile?
The InChIKey is YDSVSNARXFAUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-9(8-16-3)15(2)12-6-4-5-11(13)10(12)7-14/h4-6,9H,8H2,1-3H3.
What are the key properties of 2-chloro-6-[1-methoxypropan-2-yl(methyl)amino]benzonitrile?
2-chloro-6-[1-methoxypropan-2-yl(methyl)amino]benzonitrile has a molecular weight of 238.72 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[1-methoxypropan-2-yl(methyl)amino]benzonitrile is sourced from PubChem (CID 55211054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).