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

C20H22ClN3 — CID 45273810

IUPAC2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
SMILESCc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C)C1
InChIInChI=1S/C20H22ClN3/c1-15-5-3-4-6-17(15)13-24(19-9-10-23(2)14-19)18-8-7-16(12-22)20(21)11-18/h3-8,11,19H,9-10,13-14H2,1-2H3/t19-/m0/s1
InChIKeyZBTYEEFUASVDCN-IBGZPJMESA-N
MW339.87 g/mol
LogP4.23
Rot. Bonds4

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

2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile (PubChem CID 45273810) has the molecular formula C20H22ClN3 and a molecular weight of 339.87 g/mol. Its IUPAC name is 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
PubChem CID45273810
Molecular FormulaC20H22ClN3
Molecular Weight339.87 g/mol
Exact Mass339.15
IUPAC Name2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
SMILESCc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C)C1
InChIInChI=1S/C20H22ClN3/c1-15-5-3-4-6-17(15)13-24(19-9-10-23(2)14-19)18-8-7-16(12-22)20(21)11-18/h3-8,11,19H,9-10,13-14H2,1-2H3/t19-/m0/s1
InChIKeyZBTYEEFUASVDCN-IBGZPJMESA-N
XLogP4.23
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile (CID 45273810) is 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile is Cc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C)C1.
What is the InChIKey of 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is ZBTYEEFUASVDCN-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22ClN3/c1-15-5-3-4-6-17(15)13-24(19-9-10-23(2)14-19)18-8-7-16(12-22)20(21)11-18/h3-8,11,19H,9-10,13-14H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 339.87 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 45273810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).