2-chloro-4-(N-ethyl-2-methyl-5-phenylanilino)benzonitrile

C22H19ClN2 — CID 155563125

IUPAC2-chloro-4-(N-ethyl-2-methyl-5-phenylanilino)benzonitrile
SMILESCCN(c1ccc(C#N)c(Cl)c1)c1cc(-c2ccccc2)ccc1C
InChIInChI=1S/C22H19ClN2/c1-3-25(20-12-11-19(15-24)21(23)14-20)22-13-18(10-9-16(22)2)17-7-5-4-6-8-17/h4-14H,3H2,1-2H3
InChIKeyQBGGAJCJAWKXTO-UHFFFAOYSA-N
MW346.86 g/mol
LogP6.35
Rot. Bonds4

About 2-chloro-4-(N-ethyl-2-methyl-5-phenylanilino)benzonitrile

2-chloro-4-(N-ethyl-2-methyl-5-phenylanilino)benzonitrile (PubChem CID 155563125) has the molecular formula C22H19ClN2 and a molecular weight of 346.86 g/mol. Its IUPAC name is 2-chloro-4-(N-ethyl-2-methyl-5-phenylanilino)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(N-ethyl-2-methyl-5-phenylanilino)benzonitrile
PubChem CID155563125
Molecular FormulaC22H19ClN2
Molecular Weight346.86 g/mol
Exact Mass346.12
IUPAC Name2-chloro-4-(N-ethyl-2-methyl-5-phenylanilino)benzonitrile
SMILESCCN(c1ccc(C#N)c(Cl)c1)c1cc(-c2ccccc2)ccc1C
InChIInChI=1S/C22H19ClN2/c1-3-25(20-12-11-19(15-24)21(23)14-20)22-13-18(10-9-16(22)2)17-7-5-4-6-8-17/h4-14H,3H2,1-2H3
InChIKeyQBGGAJCJAWKXTO-UHFFFAOYSA-N
XLogP6.35
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.86
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(N-ethyl-2-methyl-5-phenylanilino)benzonitrile?
The IUPAC name of 2-chloro-4-(N-ethyl-2-methyl-5-phenylanilino)benzonitrile (CID 155563125) is 2-chloro-4-(N-ethyl-2-methyl-5-phenylanilino)benzonitrile.
What is the SMILES notation for 2-chloro-4-(N-ethyl-2-methyl-5-phenylanilino)benzonitrile?
The canonical SMILES for 2-chloro-4-(N-ethyl-2-methyl-5-phenylanilino)benzonitrile is CCN(c1ccc(C#N)c(Cl)c1)c1cc(-c2ccccc2)ccc1C.
What is the InChIKey of 2-chloro-4-(N-ethyl-2-methyl-5-phenylanilino)benzonitrile?
The InChIKey is QBGGAJCJAWKXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2/c1-3-25(20-12-11-19(15-24)21(23)14-20)22-13-18(10-9-16(22)2)17-7-5-4-6-8-17/h4-14H,3H2,1-2H3.
What are the key properties of 2-chloro-4-(N-ethyl-2-methyl-5-phenylanilino)benzonitrile?
2-chloro-4-(N-ethyl-2-methyl-5-phenylanilino)benzonitrile has a molecular weight of 346.86 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(N-ethyl-2-methyl-5-phenylanilino)benzonitrile is sourced from PubChem (CID 155563125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).