N-[2-(3-chlorophenyl)ethyl]-3-cyanopropanamide

C12H13ClN2O — CID 94686976

IUPACN-[2-(3-chlorophenyl)ethyl]-3-cyanopropanamide
SMILESN#CCCC(=O)NCCc1cccc(Cl)c1
InChIInChI=1S/C12H13ClN2O/c13-11-4-1-3-10(9-11)6-8-15-12(16)5-2-7-14/h1,3-4,9H,2,5-6,8H2,(H,15,16)
InChIKeyXYABAUNCAFFGMH-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.30
Rot. Bonds5

About N-[2-(3-chlorophenyl)ethyl]-3-cyanopropanamide

N-[2-(3-chlorophenyl)ethyl]-3-cyanopropanamide (PubChem CID 94686976) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-3-cyanopropanamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-3-cyanopropanamide
PubChem CID94686976
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-3-cyanopropanamide
SMILESN#CCCC(=O)NCCc1cccc(Cl)c1
InChIInChI=1S/C12H13ClN2O/c13-11-4-1-3-10(9-11)6-8-15-12(16)5-2-7-14/h1,3-4,9H,2,5-6,8H2,(H,15,16)
InChIKeyXYABAUNCAFFGMH-UHFFFAOYSA-N
XLogP2.30
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N,N'-bis[2-(3-chlorophenyl)ethyl]butanediamide
CID 2166305
1-[2-(3-chlorophenyl)ethyl]-3-(2-cyanoethyl)urea
CID 108901546
3-(3-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 1407340
6-[2-(3-chlorophenyl)ethylamino]-6-oxohexanoic acid
CID 43579976
3-(3-aminophenyl)-N-[2-(3-chlorophenyl)ethyl]propanamide
CID 28713453
methyl 4-[2-(3-chlorophenyl)ethylamino]-4-oxobutanoate
CID 94696577
N-(2-aminoethyl)-3-(3-chlorophenyl)propanamide
CID 94684838
N-[2-(3-chlorophenyl)ethyl]-3-phenoxypropanamide
CID 113098409
2-(3-chlorophenyl)ethylurea
CID 127513466
3-(benzenesulfonyl)-N-[2-(3-chlorophenyl)ethyl]propanamide
CID 32816816
N-[2-(3-chlorophenyl)ethyl]-3-(3,5-dimethylanilino)propanamide
CID 109033211
4-chloro-N-[4-[2-(3-chlorophenyl)ethylamino]-4-oxobutyl]benzamide
CID 27838626

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-3-cyanopropanamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-3-cyanopropanamide (CID 94686976) is N-[2-(3-chlorophenyl)ethyl]-3-cyanopropanamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-3-cyanopropanamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-3-cyanopropanamide is N#CCCC(=O)NCCc1cccc(Cl)c1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-3-cyanopropanamide?
The InChIKey is XYABAUNCAFFGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c13-11-4-1-3-10(9-11)6-8-15-12(16)5-2-7-14/h1,3-4,9H,2,5-6,8H2,(H,15,16).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-3-cyanopropanamide?
N-[2-(3-chlorophenyl)ethyl]-3-cyanopropanamide has a molecular weight of 236.70 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-3-cyanopropanamide is sourced from PubChem (CID 94686976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).