3-(4-chlorophenyl)-2-cyano-N-propan-2-ylpropanamide

C13H15ClN2O — CID 82119393

IUPAC3-(4-chlorophenyl)-2-cyano-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C#N)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN2O/c1-9(2)16-13(17)11(8-15)7-10-3-5-12(14)6-4-10/h3-6,9,11H,7H2,1-2H3,(H,16,17)
InChIKeyZJXDLGVQVRBUQL-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.55
Rot. Bonds4

About 3-(4-chlorophenyl)-2-cyano-N-propan-2-ylpropanamide

3-(4-chlorophenyl)-2-cyano-N-propan-2-ylpropanamide (PubChem CID 82119393) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-cyano-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-cyano-N-propan-2-ylpropanamide
PubChem CID82119393
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name3-(4-chlorophenyl)-2-cyano-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C#N)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN2O/c1-9(2)16-13(17)11(8-15)7-10-3-5-12(14)6-4-10/h3-6,9,11H,7H2,1-2H3,(H,16,17)
InChIKeyZJXDLGVQVRBUQL-UHFFFAOYSA-N
XLogP2.55
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyano-3-(4-methylphenyl)-N-propan-2-ylpropanamide
CID 82115695
3-(4-bromophenyl)-2-cyano-N-propan-2-ylpropanamide
CID 82124577
3-(4-chlorophenyl)-2-cyano-N,N-dimethylpropanamide
CID 82116808
2-cyano-3-(4-propan-2-ylphenyl)-N-propylpropanamide
CID 112510646
N-[1-(4-chlorophenyl)propan-2-yl]-2-methylpropanamide
CID 60769951
2-[2-(4-chlorophenyl)ethylamino]-N-propan-2-ylpropanamide
CID 60654107
2-cyano-N-cyclopentyl-3-(4-methylphenyl)propanamide
CID 82120555
N-tert-butyl-2-cyano-3-(4-methylphenyl)propanamide
CID 82118130
2-(4-chlorophenyl)-N-[(1S)-1-cyano-3-methylbutyl]acetamide
CID 94694538
2-cyano-N-(2-hydroxypropyl)-3-phenylpropanamide
CID 107857151
2-cyano-3-phenyl-N-(1-thiophen-3-ylethyl)propanamide
CID 62843528
4-(4-chlorophenyl)-3-(propan-2-ylamino)butan-2-one
CID 59295770

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-cyano-N-propan-2-ylpropanamide?
The IUPAC name of 3-(4-chlorophenyl)-2-cyano-N-propan-2-ylpropanamide (CID 82119393) is 3-(4-chlorophenyl)-2-cyano-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-(4-chlorophenyl)-2-cyano-N-propan-2-ylpropanamide?
The canonical SMILES for 3-(4-chlorophenyl)-2-cyano-N-propan-2-ylpropanamide is CC(C)NC(=O)C(C#N)Cc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-cyano-N-propan-2-ylpropanamide?
The InChIKey is ZJXDLGVQVRBUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-9(2)16-13(17)11(8-15)7-10-3-5-12(14)6-4-10/h3-6,9,11H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-(4-chlorophenyl)-2-cyano-N-propan-2-ylpropanamide?
3-(4-chlorophenyl)-2-cyano-N-propan-2-ylpropanamide has a molecular weight of 250.73 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-cyano-N-propan-2-ylpropanamide is sourced from PubChem (CID 82119393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).