2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]benzonitrile

C18H18ClN3 — CID 55770128

IUPAC2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2ccc(N3CCCC3)cc2)cc1Cl
InChIInChI=1S/C18H18ClN3/c19-18-11-16(6-5-15(18)12-20)21-13-14-3-7-17(8-4-14)22-9-1-2-10-22/h3-8,11,21H,1-2,9-10,13H2
InChIKeyHZZYGZQXIPMHPU-UHFFFAOYSA-N
MW311.82 g/mol
LogP4.42
Rot. Bonds4

About 2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]benzonitrile

2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]benzonitrile (PubChem CID 55770128) has the molecular formula C18H18ClN3 and a molecular weight of 311.82 g/mol. Its IUPAC name is 2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]benzonitrile
PubChem CID55770128
Molecular FormulaC18H18ClN3
Molecular Weight311.82 g/mol
Exact Mass311.12
IUPAC Name2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2ccc(N3CCCC3)cc2)cc1Cl
InChIInChI=1S/C18H18ClN3/c19-18-11-16(6-5-15(18)12-20)21-13-14-3-7-17(8-4-14)22-9-1-2-10-22/h3-8,11,21H,1-2,9-10,13H2
InChIKeyHZZYGZQXIPMHPU-UHFFFAOYSA-N
XLogP4.42
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.82
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile
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2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]phenol
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2-chloro-4-(2,3-dihydro-1H-inden-5-ylmethylamino)benzonitrile
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2-chloro-4-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
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2-chloro-4-[(4-nitrophenyl)methylamino]benzonitrile
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2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzonitrile
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4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzonitrile
CID 83235729
N-[(3,5-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline
CID 60790170
methyl 4-[(3-chloro-4-cyanoanilino)methyl]benzoate
CID 43244757
2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)benzonitrile
CID 43347932
5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65336304
4-[(3-pyrrolidin-1-ylanilino)methyl]benzonitrile
CID 60942190

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]benzonitrile (CID 55770128) is 2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]benzonitrile is N#Cc1ccc(NCc2ccc(N3CCCC3)cc2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]benzonitrile?
The InChIKey is HZZYGZQXIPMHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3/c19-18-11-16(6-5-15(18)12-20)21-13-14-3-7-17(8-4-14)22-9-1-2-10-22/h3-8,11,21H,1-2,9-10,13H2.
What are the key properties of 2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]benzonitrile?
2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]benzonitrile has a molecular weight of 311.82 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 55770128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).