2-chloro-4-[(4-chlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile

C19H19Cl2N3 — CID 45271144

IUPAC2-chloro-4-[(4-chlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
SMILESCN1CC[C@H](N(Cc2ccc(Cl)cc2)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C19H19Cl2N3/c1-23-9-8-18(13-23)24(12-14-2-5-16(20)6-3-14)17-7-4-15(11-22)19(21)10-17/h2-7,10,18H,8-9,12-13H2,1H3/t18-/m0/s1
InChIKeyAIGXJDUFDDOCJM-SFHVURJKSA-N
MW360.29 g/mol
LogP4.58
Rot. Bonds4

About 2-chloro-4-[(4-chlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[(4-chlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile (PubChem CID 45271144) has the molecular formula C19H19Cl2N3 and a molecular weight of 360.29 g/mol. Its IUPAC name is 2-chloro-4-[(4-chlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(4-chlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
PubChem CID45271144
Molecular FormulaC19H19Cl2N3
Molecular Weight360.29 g/mol
Exact Mass359.10
IUPAC Name2-chloro-4-[(4-chlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
SMILESCN1CC[C@H](N(Cc2ccc(Cl)cc2)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C19H19Cl2N3/c1-23-9-8-18(13-23)24(12-14-2-5-16(20)6-3-14)17-7-4-15(11-22)19(21)10-17/h2-7,10,18H,8-9,12-13H2,1H3/t18-/m0/s1
InChIKeyAIGXJDUFDDOCJM-SFHVURJKSA-N
XLogP4.58
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4-chlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(4-chlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile (CID 45271144) is 2-chloro-4-[(4-chlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(4-chlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(4-chlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile is CN1CC[C@H](N(Cc2ccc(Cl)cc2)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[(4-chlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is AIGXJDUFDDOCJM-SFHVURJKSA-N. The full InChI is InChI=1S/C19H19Cl2N3/c1-23-9-8-18(13-23)24(12-14-2-5-16(20)6-3-14)17-7-4-15(11-22)19(21)10-17/h2-7,10,18H,8-9,12-13H2,1H3/t18-/m0/s1.
What are the key properties of 2-chloro-4-[(4-chlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[(4-chlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 360.29 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4-chlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 45271144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).