3-(3,4-dichloro-N-methylanilino)-2-methylpropanenitrile

C11H12Cl2N2 — CID 82117804

IUPAC3-(3,4-dichloro-N-methylanilino)-2-methylpropanenitrile
SMILESCC(C#N)CN(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H12Cl2N2/c1-8(6-14)7-15(2)9-3-4-10(12)11(13)5-9/h3-5,8H,7H2,1-2H3
InChIKeyGVFSRQBPTCZWJQ-UHFFFAOYSA-N
MW243.14 g/mol
LogP3.59
Rot. Bonds3

About 3-(3,4-dichloro-N-methylanilino)-2-methylpropanenitrile

3-(3,4-dichloro-N-methylanilino)-2-methylpropanenitrile (PubChem CID 82117804) has the molecular formula C11H12Cl2N2 and a molecular weight of 243.14 g/mol. Its IUPAC name is 3-(3,4-dichloro-N-methylanilino)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(3,4-dichloro-N-methylanilino)-2-methylpropanenitrile
PubChem CID82117804
Molecular FormulaC11H12Cl2N2
Molecular Weight243.14 g/mol
Exact Mass242.04
IUPAC Name3-(3,4-dichloro-N-methylanilino)-2-methylpropanenitrile
SMILESCC(C#N)CN(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H12Cl2N2/c1-8(6-14)7-15(2)9-3-4-10(12)11(13)5-9/h3-5,8H,7H2,1-2H3
InChIKeyGVFSRQBPTCZWJQ-UHFFFAOYSA-N
XLogP3.59
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.14
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-[2-cyanopropyl(methyl)amino]benzonitrile
CID 62944337
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
5-[2-cyanopropyl(methyl)amino]pyridine-2-carbonitrile
CID 115487373
3-[3-hydroxy-4-(1-hydroxyethyl)-N-methylanilino]-2-methylpropanenitrile
CID 79603502
3,4-dichloro-N-ethyl-N-methylaniline
CID 59726249
3-[(5-chloropyrimidin-2-yl)-methylamino]-2-methylpropanenitrile
CID 79557173
methyl 4-[2-cyanopropyl(methyl)amino]pyridine-2-carboxylate
CID 66285396
2-methyl-3-[methyl-[6-[1-(propylamino)ethyl]-3-pyridinyl]amino]propanenitrile
CID 83122014
3-[[3,5-dichloro-6-(propylamino)-2-pyridinyl]-methylamino]-2-methylpropanenitrile
CID 102757278

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichloro-N-methylanilino)-2-methylpropanenitrile?
The IUPAC name of 3-(3,4-dichloro-N-methylanilino)-2-methylpropanenitrile (CID 82117804) is 3-(3,4-dichloro-N-methylanilino)-2-methylpropanenitrile.
What is the SMILES notation for 3-(3,4-dichloro-N-methylanilino)-2-methylpropanenitrile?
The canonical SMILES for 3-(3,4-dichloro-N-methylanilino)-2-methylpropanenitrile is CC(C#N)CN(C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichloro-N-methylanilino)-2-methylpropanenitrile?
The InChIKey is GVFSRQBPTCZWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2/c1-8(6-14)7-15(2)9-3-4-10(12)11(13)5-9/h3-5,8H,7H2,1-2H3.
What are the key properties of 3-(3,4-dichloro-N-methylanilino)-2-methylpropanenitrile?
3-(3,4-dichloro-N-methylanilino)-2-methylpropanenitrile has a molecular weight of 243.14 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichloro-N-methylanilino)-2-methylpropanenitrile is sourced from PubChem (CID 82117804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).