3-chloro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile

C15H18ClN3O — CID 102665017

IUPAC3-chloro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile
SMILESCC(NCc1ccc(C#N)cc1Cl)C(=O)N1CCCC1
InChIInChI=1S/C15H18ClN3O/c1-11(15(20)19-6-2-3-7-19)18-10-13-5-4-12(9-17)8-14(13)16/h4-5,8,11,18H,2-3,6-7,10H2,1H3
InChIKeyFTEHZQBWDMBMAR-UHFFFAOYSA-N
MW291.78 g/mol
LogP2.31
Rot. Bonds4

About 3-chloro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile

3-chloro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile (PubChem CID 102665017) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 3-chloro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile
PubChem CID102665017
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name3-chloro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile
SMILESCC(NCc1ccc(C#N)cc1Cl)C(=O)N1CCCC1
InChIInChI=1S/C15H18ClN3O/c1-11(15(20)19-6-2-3-7-19)18-10-13-5-4-12(9-17)8-14(13)16/h4-5,8,11,18H,2-3,6-7,10H2,1H3
InChIKeyFTEHZQBWDMBMAR-UHFFFAOYSA-N
XLogP2.31
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile
CID 115615985
2-[(2-chloro-4-methylphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 106863116
(2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid
CID 102669063
2-[(4-bromo-2-chlorophenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 115652632
methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate
CID 102664268
1-(azepan-1-yl)-2-[(2-chlorophenyl)methylamino]propan-1-one
CID 43087131
N-tert-butyl-2-[(2-chloro-4-cyanophenyl)methylamino]propanamide
CID 102665009
2-[(3-chloro-2-fluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115664155
5-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]thiophene-3-carbonitrile
CID 79552920
2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115625678
1-pyrrolidin-1-yl-2-[(2,3,4-trihydroxyphenyl)methylamino]propan-1-one
CID 107731003
2-[(4-bromo-2-chlorophenyl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 115595203

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile (CID 102665017) is 3-chloro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile is CC(NCc1ccc(C#N)cc1Cl)C(=O)N1CCCC1.
What is the InChIKey of 3-chloro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile?
The InChIKey is FTEHZQBWDMBMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-11(15(20)19-6-2-3-7-19)18-10-13-5-4-12(9-17)8-14(13)16/h4-5,8,11,18H,2-3,6-7,10H2,1H3.
What are the key properties of 3-chloro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile?
3-chloro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile has a molecular weight of 291.78 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 102665017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).