4-(2,4-dichlorophenyl)-4-(methylamino)butanenitrile

C11H12Cl2N2 — CID 116955362

IUPAC4-(2,4-dichlorophenyl)-4-(methylamino)butanenitrile
SMILESCNC(CCC#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H12Cl2N2/c1-15-11(3-2-6-14)9-5-4-8(12)7-10(9)13/h4-5,7,11,15H,2-3H2,1H3
InChIKeyMILBFBIYUQNPCN-UHFFFAOYSA-N
MW243.14 g/mol
LogP3.56
Rot. Bonds4

About 4-(2,4-dichlorophenyl)-4-(methylamino)butanenitrile

4-(2,4-dichlorophenyl)-4-(methylamino)butanenitrile (PubChem CID 116955362) has the molecular formula C11H12Cl2N2 and a molecular weight of 243.14 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-4-(methylamino)butanenitrile.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-4-(methylamino)butanenitrile
PubChem CID116955362
Molecular FormulaC11H12Cl2N2
Molecular Weight243.14 g/mol
Exact Mass242.04
IUPAC Name4-(2,4-dichlorophenyl)-4-(methylamino)butanenitrile
SMILESCNC(CCC#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H12Cl2N2/c1-15-11(3-2-6-14)9-5-4-8(12)7-10(9)13/h4-5,7,11,15H,2-3H2,1H3
InChIKeyMILBFBIYUQNPCN-UHFFFAOYSA-N
XLogP3.56
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.14
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,4-dichlorophenyl)-3-(methylamino)propanenitrile
CID 116955201
2-(2,4-dichlorophenyl)-2-(methylamino)acetonitrile
CID 43115042
4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]butanenitrile
CID 28579571
1-(2,4-dichlorophenyl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 115830438
1-(2,4-dichlorophenyl)-2-(4-iodophenyl)-N-methylethanamine
CID 115864231
3-(2,4-dichlorophenyl)butanenitrile;ethane
CID 145081047
1-(2,5-dichlorophenyl)-N-methylbutan-1-amine
CID 43486635
1-(2-chloro-4-fluorophenyl)-N,4-dimethylpentan-1-amine
CID 62946027
3-(2,5-dichlorophenyl)-3-(methylamino)propan-1-ol
CID 64813241
(3R)-3-(2,4-dichlorophenyl)butan-1-amine
CID 95914063
2-(2,4-dichlorophenyl)-2-(3-methylbutylamino)acetonitrile
CID 82020101
3-(5-chloro-2-methylanilino)propanenitrile
CID 39239305

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-4-(methylamino)butanenitrile?
The IUPAC name of 4-(2,4-dichlorophenyl)-4-(methylamino)butanenitrile (CID 116955362) is 4-(2,4-dichlorophenyl)-4-(methylamino)butanenitrile.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-4-(methylamino)butanenitrile?
The canonical SMILES for 4-(2,4-dichlorophenyl)-4-(methylamino)butanenitrile is CNC(CCC#N)c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenyl)-4-(methylamino)butanenitrile?
The InChIKey is MILBFBIYUQNPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2/c1-15-11(3-2-6-14)9-5-4-8(12)7-10(9)13/h4-5,7,11,15H,2-3H2,1H3.
What are the key properties of 4-(2,4-dichlorophenyl)-4-(methylamino)butanenitrile?
4-(2,4-dichlorophenyl)-4-(methylamino)butanenitrile has a molecular weight of 243.14 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-4-(methylamino)butanenitrile is sourced from PubChem (CID 116955362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).