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

C21H24ClN3O — CID 59454811

IUPAC2-chloro-4-[[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile
SMILESCc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(CCO)C1
InChIInChI=1S/C21H24ClN3O/c1-16-4-2-3-5-18(16)14-25(20-8-9-24(15-20)10-11-26)19-7-6-17(13-23)21(22)12-19/h2-7,12,20,26H,8-11,14-15H2,1H3/t20-/m0/s1
InChIKeyUDVMPYAFUHETPL-FQEVSTJZSA-N
MW369.90 g/mol
LogP3.59
Rot. Bonds6

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

2-chloro-4-[[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile (PubChem CID 59454811) has the molecular formula C21H24ClN3O and a molecular weight of 369.90 g/mol. Its IUPAC name is 2-chloro-4-[[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile
PubChem CID59454811
Molecular FormulaC21H24ClN3O
Molecular Weight369.90 g/mol
Exact Mass369.16
IUPAC Name2-chloro-4-[[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile
SMILESCc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(CCO)C1
InChIInChI=1S/C21H24ClN3O/c1-16-4-2-3-5-18(16)14-25(20-8-9-24(15-20)10-11-26)19-7-6-17(13-23)21(22)12-19/h2-7,12,20,26H,8-11,14-15H2,1H3/t20-/m0/s1
InChIKeyUDVMPYAFUHETPL-FQEVSTJZSA-N
XLogP3.59
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile (CID 59454811) is 2-chloro-4-[[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile is Cc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(CCO)C1.
What is the InChIKey of 2-chloro-4-[[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile?
The InChIKey is UDVMPYAFUHETPL-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24ClN3O/c1-16-4-2-3-5-18(16)14-25(20-8-9-24(15-20)10-11-26)19-7-6-17(13-23)21(22)12-19/h2-7,12,20,26H,8-11,14-15H2,1H3/t20-/m0/s1.
What are the key properties of 2-chloro-4-[[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile?
2-chloro-4-[[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile has a molecular weight of 369.90 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile is sourced from PubChem (CID 59454811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).