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

C12H15ClN2 — CID 63094076

IUPAC4-chloro-2-[methyl(2-methylpropyl)amino]benzonitrile
SMILESCC(C)CN(C)c1cc(Cl)ccc1C#N
InChIInChI=1S/C12H15ClN2/c1-9(2)8-15(3)12-6-11(13)5-4-10(12)7-14/h4-6,9H,8H2,1-3H3
InChIKeyLUAUPSMSNBHTFB-UHFFFAOYSA-N
MW222.72 g/mol
LogP3.30
Rot. Bonds3

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

4-chloro-2-[methyl(2-methylpropyl)amino]benzonitrile (PubChem CID 63094076) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is 4-chloro-2-[methyl(2-methylpropyl)amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[methyl(2-methylpropyl)amino]benzonitrile
PubChem CID63094076
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name4-chloro-2-[methyl(2-methylpropyl)amino]benzonitrile
SMILESCC(C)CN(C)c1cc(Cl)ccc1C#N
InChIInChI=1S/C12H15ClN2/c1-9(2)8-15(3)12-6-11(13)5-4-10(12)7-14/h4-6,9H,8H2,1-3H3
InChIKeyLUAUPSMSNBHTFB-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-[2-hydroxypropyl(methyl)amino]benzonitrile
CID 63083146
2-[5-chloro-2-cyano-N-(2-methylpropyl)anilino]acetic acid
CID 55181163
2-[benzyl(methyl)amino]-4-chlorobenzonitrile
CID 55180617
5-chloro-2-(chloromethyl)-N-methyl-N-(2-methylpropyl)aniline
CID 114846372
4-chloro-2-[cyclopentyl(methyl)amino]benzonitrile
CID 63093750
4-chloro-2-[1-(4-chlorophenyl)ethyl-methylamino]benzonitrile
CID 63509836
5-methyl-2-[methyl(2-methylpropyl)amino]benzonitrile
CID 107927024
4-methyl-2-[methyl(2-methylbutyl)amino]benzonitrile
CID 62302619
4-chloro-2-[methyl(2-methylpropyl)amino]benzaldehyde
CID 114843930
4-chloro-2-[methyl(2-methylpropyl)amino]benzoic acid
CID 63081667
4-chloro-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzonitrile
CID 55173458
3-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid
CID 63083281

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[methyl(2-methylpropyl)amino]benzonitrile?
The IUPAC name of 4-chloro-2-[methyl(2-methylpropyl)amino]benzonitrile (CID 63094076) is 4-chloro-2-[methyl(2-methylpropyl)amino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[methyl(2-methylpropyl)amino]benzonitrile?
The canonical SMILES for 4-chloro-2-[methyl(2-methylpropyl)amino]benzonitrile is CC(C)CN(C)c1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-[methyl(2-methylpropyl)amino]benzonitrile?
The InChIKey is LUAUPSMSNBHTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2/c1-9(2)8-15(3)12-6-11(13)5-4-10(12)7-14/h4-6,9H,8H2,1-3H3.
What are the key properties of 4-chloro-2-[methyl(2-methylpropyl)amino]benzonitrile?
4-chloro-2-[methyl(2-methylpropyl)amino]benzonitrile has a molecular weight of 222.72 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[methyl(2-methylpropyl)amino]benzonitrile is sourced from PubChem (CID 63094076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).