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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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).