N-[2-(4-bromophenyl)ethyl]-3-cyanopropanamide

C12H13BrN2O — CID 94701975

IUPACN-[2-(4-bromophenyl)ethyl]-3-cyanopropanamide
SMILESN#CCCC(=O)NCCc1ccc(Br)cc1
InChIInChI=1S/C12H13BrN2O/c13-11-5-3-10(4-6-11)7-9-15-12(16)2-1-8-14/h3-6H,1-2,7,9H2,(H,15,16)
InChIKeyKZCLTXQTZVMCIN-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.41
Rot. Bonds5

About N-[2-(4-bromophenyl)ethyl]-3-cyanopropanamide

N-[2-(4-bromophenyl)ethyl]-3-cyanopropanamide (PubChem CID 94701975) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)ethyl]-3-cyanopropanamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)ethyl]-3-cyanopropanamide
PubChem CID94701975
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC NameN-[2-(4-bromophenyl)ethyl]-3-cyanopropanamide
SMILESN#CCCC(=O)NCCc1ccc(Br)cc1
InChIInChI=1S/C12H13BrN2O/c13-11-5-3-10(4-6-11)7-9-15-12(16)2-1-8-14/h3-6H,1-2,7,9H2,(H,15,16)
InChIKeyKZCLTXQTZVMCIN-UHFFFAOYSA-N
XLogP2.41
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyano-N-[2-(4-ethylphenyl)ethyl]propanamide
CID 94685245
N-[2-(4-bromophenyl)ethyl]-3-hydroxypropanamide
CID 115139262
N-[2-(4-bromophenyl)ethyl]-1-cyanoformamide
CID 115172450
5-(4-bromophenyl)-N-(2-phenylethyl)pentanamide
CID 55752390
N-[2-(3-chlorophenyl)ethyl]-3-cyanopropanamide
CID 94686976
N-[2-(4-bromophenyl)ethyl]-3-oxobutanamide
CID 115176509
3-cyano-N-[2-(2-oxo-1,3-dihydroindol-5-yl)ethyl]propanamide
CID 115173941
3-cyano-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide
CID 115173971
N-[2-(4-bromophenyl)ethyl]-2-cyanobutanamide
CID 115188383
N-(3-cyanopropyl)-3-(4-methylphenyl)propanamide
CID 55102075
3-cyano-N-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]propanamide
CID 115173969
N-(4-cyanobutyl)-3-(4-methylphenyl)propanamide
CID 63284353

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)ethyl]-3-cyanopropanamide?
The IUPAC name of N-[2-(4-bromophenyl)ethyl]-3-cyanopropanamide (CID 94701975) is N-[2-(4-bromophenyl)ethyl]-3-cyanopropanamide.
What is the SMILES notation for N-[2-(4-bromophenyl)ethyl]-3-cyanopropanamide?
The canonical SMILES for N-[2-(4-bromophenyl)ethyl]-3-cyanopropanamide is N#CCCC(=O)NCCc1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)ethyl]-3-cyanopropanamide?
The InChIKey is KZCLTXQTZVMCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c13-11-5-3-10(4-6-11)7-9-15-12(16)2-1-8-14/h3-6H,1-2,7,9H2,(H,15,16).
What are the key properties of N-[2-(4-bromophenyl)ethyl]-3-cyanopropanamide?
N-[2-(4-bromophenyl)ethyl]-3-cyanopropanamide has a molecular weight of 281.15 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)ethyl]-3-cyanopropanamide is sourced from PubChem (CID 94701975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).