4-chloro-2-[1-(4-chlorophenyl)ethyl-methylamino]benzonitrile

C16H14Cl2N2 — CID 63509836

IUPAC4-chloro-2-[1-(4-chlorophenyl)ethyl-methylamino]benzonitrile
SMILESCC(c1ccc(Cl)cc1)N(C)c1cc(Cl)ccc1C#N
InChIInChI=1S/C16H14Cl2N2/c1-11(12-3-6-14(17)7-4-12)20(2)16-9-15(18)8-5-13(16)10-19/h3-9,11H,1-2H3
InChIKeyGESYEGIYRQDMJC-UHFFFAOYSA-N
MW305.21 g/mol
LogP5.06
Rot. Bonds3

About 4-chloro-2-[1-(4-chlorophenyl)ethyl-methylamino]benzonitrile

4-chloro-2-[1-(4-chlorophenyl)ethyl-methylamino]benzonitrile (PubChem CID 63509836) has the molecular formula C16H14Cl2N2 and a molecular weight of 305.21 g/mol. Its IUPAC name is 4-chloro-2-[1-(4-chlorophenyl)ethyl-methylamino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[1-(4-chlorophenyl)ethyl-methylamino]benzonitrile
PubChem CID63509836
Molecular FormulaC16H14Cl2N2
Molecular Weight305.21 g/mol
Exact Mass304.05
IUPAC Name4-chloro-2-[1-(4-chlorophenyl)ethyl-methylamino]benzonitrile
SMILESCC(c1ccc(Cl)cc1)N(C)c1cc(Cl)ccc1C#N
InChIInChI=1S/C16H14Cl2N2/c1-11(12-3-6-14(17)7-4-12)20(2)16-9-15(18)8-5-13(16)10-19/h3-9,11H,1-2H3
InChIKeyGESYEGIYRQDMJC-UHFFFAOYSA-N
XLogP5.06
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.21
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline
CID 114846633
4-chloro-2-[methyl(2-methylpropyl)amino]benzonitrile
CID 63094076
4-chloro-2-[2-hydroxypropyl(methyl)amino]benzonitrile
CID 63083146
2-[1-(3-chlorophenyl)ethyl-methylamino]-5-fluorobenzonitrile
CID 63668363
4-chloro-2-[cyclopentyl(methyl)amino]benzonitrile
CID 63093750
1-N-[1-(4-chlorophenyl)ethyl]-1-N,2-dimethylbenzene-1,4-diamine
CID 62979678
4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzonitrile
CID 63094075
2-chloro-4-propan-2-ylbenzonitrile
CID 59856292
4-chloro-2-[ethyl(1-methoxypropan-2-yl)amino]benzonitrile
CID 63092721
4-chloro-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
CID 82947935
5-chloro-2-[1-(4-chlorophenyl)ethyl-methylamino]benzenecarboximidamide
CID 62978649
4-chloro-2-(4-methoxy-N-methylanilino)benzonitrile
CID 63093755

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(4-chlorophenyl)ethyl-methylamino]benzonitrile?
The IUPAC name of 4-chloro-2-[1-(4-chlorophenyl)ethyl-methylamino]benzonitrile (CID 63509836) is 4-chloro-2-[1-(4-chlorophenyl)ethyl-methylamino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[1-(4-chlorophenyl)ethyl-methylamino]benzonitrile?
The canonical SMILES for 4-chloro-2-[1-(4-chlorophenyl)ethyl-methylamino]benzonitrile is CC(c1ccc(Cl)cc1)N(C)c1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-[1-(4-chlorophenyl)ethyl-methylamino]benzonitrile?
The InChIKey is GESYEGIYRQDMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2/c1-11(12-3-6-14(17)7-4-12)20(2)16-9-15(18)8-5-13(16)10-19/h3-9,11H,1-2H3.
What are the key properties of 4-chloro-2-[1-(4-chlorophenyl)ethyl-methylamino]benzonitrile?
4-chloro-2-[1-(4-chlorophenyl)ethyl-methylamino]benzonitrile has a molecular weight of 305.21 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(4-chlorophenyl)ethyl-methylamino]benzonitrile is sourced from PubChem (CID 63509836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).