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

C21H23Cl2N3 — CID 45271152

IUPAC2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile
SMILESCC(C)N1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C21H23Cl2N3/c1-15(2)25-10-9-19(14-25)26(13-17-5-3-4-6-20(17)22)18-8-7-16(12-24)21(23)11-18/h3-8,11,15,19H,9-10,13-14H2,1-2H3/t19-/m0/s1
InChIKeyAEGBPFWONFOCDE-IBGZPJMESA-N
MW388.34 g/mol
LogP5.35
Rot. Bonds5

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

2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile (PubChem CID 45271152) has the molecular formula C21H23Cl2N3 and a molecular weight of 388.34 g/mol. Its IUPAC name is 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile
PubChem CID45271152
Molecular FormulaC21H23Cl2N3
Molecular Weight388.34 g/mol
Exact Mass387.13
IUPAC Name2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile
SMILESCC(C)N1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C21H23Cl2N3/c1-15(2)25-10-9-19(14-25)26(13-17-5-3-4-6-20(17)22)18-8-7-16(12-24)21(23)11-18/h3-8,11,15,19H,9-10,13-14H2,1-2H3/t19-/m0/s1
InChIKeyAEGBPFWONFOCDE-IBGZPJMESA-N
XLogP5.35
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.34
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-2-chloro-4-((2-chlorobenzyl)(1-(methylsulfonyl)pyrrolidin-3-yl)amino)benzonitrile
CID 16661549
2-chloro-6-tetrahydro-1H-pyrrol-1-ylbenzonitrile
CID 2804367
2-Chloro-4-{(2-Methylbenzyl)[(3s)-1-(Methylsulfonyl)pyrrolidin-3-Yl]amino}benzonitrile
CID 16661548
2-chloro-4-{[(3S)-1-methylpyrrolidin-3-yl][2-(trifluoromethyl)benzyl]amino}benzonitrile
CID 16661702
(S)-2-chloro-4-((2-chlorobenzyl)(1-(cyanomethyl)pyrrolidin-3-yl)amino)benzonitrile
CID 44517750
(S)-2-chloro-4-((2-chlorobenzyl)(1-isopropyl-5-oxopyrrolidin-3-yl)amino)benzonitrile
CID 44517777
(S)-2-chloro-4-((2-chloro-5-fluorobenzyl)(1-ethyl-5-oxopyrrolidin-3-yl)amino)benzonitrile
CID 44517778
(S)-2-chloro-4-((2,5-dichlorobenzyl)(1-ethyl-5-oxopyrrolidin-3-yl)amino)benzonitrile
CID 45269462
(S)-2-chloro-4-((2-chlorobenzyl)(1-methyl-5-oxopyrrolidin-3-yl)amino)benzonitrile
CID 45271113
(S)-2-chloro-4-((1-ethyl-5-oxopyrrolidin-3-yl)(2-methylbenzyl)amino)benzonitrile
CID 45272011
2-((2-chlorobenzyl)(3-chloro-4-cyanophenyl)amino)-N,N-dimethylpropanamide
CID 45272341
2-(3-Chlorophenyl)-3-(4-(dimethylamino)phenyl)acrylonitrile
CID 5858764

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile (CID 45271152) is 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile is CC(C)N1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is AEGBPFWONFOCDE-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23Cl2N3/c1-15(2)25-10-9-19(14-25)26(13-17-5-3-4-6-20(17)22)18-8-7-16(12-24)21(23)11-18/h3-8,11,15,19H,9-10,13-14H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 388.34 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 45271152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).