2-chloro-4-[(2,6-dichlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile

C19H18Cl3N3 — CID 45273809

IUPAC2-chloro-4-[(2,6-dichlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
SMILESCN1CC[C@H](N(Cc2c(Cl)cccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C19H18Cl3N3/c1-24-8-7-15(11-24)25(12-16-17(20)3-2-4-18(16)21)14-6-5-13(10-23)19(22)9-14/h2-6,9,15H,7-8,11-12H2,1H3/t15-/m0/s1
InChIKeyMHWIIBMSJMQNBN-HNNXBMFYSA-N
MW394.73 g/mol
LogP5.23
Rot. Bonds4

About 2-chloro-4-[(2,6-dichlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[(2,6-dichlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile (PubChem CID 45273809) has the molecular formula C19H18Cl3N3 and a molecular weight of 394.73 g/mol. Its IUPAC name is 2-chloro-4-[(2,6-dichlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2,6-dichlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
PubChem CID45273809
Molecular FormulaC19H18Cl3N3
Molecular Weight394.73 g/mol
Exact Mass393.06
IUPAC Name2-chloro-4-[(2,6-dichlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
SMILESCN1CC[C@H](N(Cc2c(Cl)cccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C19H18Cl3N3/c1-24-8-7-15(11-24)25(12-16-17(20)3-2-4-18(16)21)14-6-5-13(10-23)19(22)9-14/h2-6,9,15H,7-8,11-12H2,1H3/t15-/m0/s1
InChIKeyMHWIIBMSJMQNBN-HNNXBMFYSA-N
XLogP5.23
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.73
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2,6-dichlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2,6-dichlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile (CID 45273809) is 2-chloro-4-[(2,6-dichlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2,6-dichlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2,6-dichlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile is CN1CC[C@H](N(Cc2c(Cl)cccc2Cl)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[(2,6-dichlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is MHWIIBMSJMQNBN-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18Cl3N3/c1-24-8-7-15(11-24)25(12-16-17(20)3-2-4-18(16)21)14-6-5-13(10-23)19(22)9-14/h2-6,9,15H,7-8,11-12H2,1H3/t15-/m0/s1.
What are the key properties of 2-chloro-4-[(2,6-dichlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[(2,6-dichlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 394.73 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2,6-dichlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 45273809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).