2-chloro-4-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile

C15H18ClN3O — CID 68803945

IUPAC2-chloro-4-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile
SMILESCC(C)C(=O)N1CCC(Nc2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C15H18ClN3O/c1-10(2)15(20)19-6-5-13(9-19)18-12-4-3-11(8-17)14(16)7-12/h3-4,7,10,13,18H,5-6,9H2,1-2H3
InChIKeyZHINNQSOIMLLJJ-UHFFFAOYSA-N
MW291.78 g/mol
LogP2.88
Rot. Bonds3

About 2-chloro-4-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile (PubChem CID 68803945) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 2-chloro-4-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile
PubChem CID68803945
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name2-chloro-4-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile
SMILESCC(C)C(=O)N1CCC(Nc2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C15H18ClN3O/c1-10(2)15(20)19-6-5-13(9-19)18-12-4-3-11(8-17)14(16)7-12/h3-4,7,10,13,18H,5-6,9H2,1-2H3
InChIKeyZHINNQSOIMLLJJ-UHFFFAOYSA-N
XLogP2.88
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[[1-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]benzonitrile
CID 58576246
2-chloro-4-[(1-cyclopropylpyrrolidin-3-yl)amino]benzonitrile
CID 55153801
3-(3-chloro-4-cyanoanilino)cyclopentane-1-carboxylic acid
CID 66032184
4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-chlorobenzonitrile
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N-(3-chloro-4-cyanophenyl)-3-methylpiperidine-1-carboxamide
CID 47197271
2-(3-chloro-4-cyanoanilino)-N-cyclopentylpropanamide
CID 43168430
2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 91550318
2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzonitrile
CID 80692757
2-chloro-4-[(1,1-dioxothiolan-3-yl)amino]benzonitrile
CID 43348079
N-(3-chloro-4-cyanophenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]propanamide
CID 111114068
1-(3-anilinopyrrolidin-1-yl)-2-(3,4-dichlorophenoxy)propan-1-one
CID 56503956
2-chloro-4-[[(1R)-1-cyclopropylethyl]amino]benzonitrile
CID 93300791

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile (CID 68803945) is 2-chloro-4-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile is CC(C)C(=O)N1CCC(Nc2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is ZHINNQSOIMLLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-10(2)15(20)19-6-5-13(9-19)18-12-4-3-11(8-17)14(16)7-12/h3-4,7,10,13,18H,5-6,9H2,1-2H3.
What are the key properties of 2-chloro-4-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 291.78 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 68803945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).