2-(3-bromophenyl)-N-(3-cyanopropyl)acetamide

C12H13BrN2O — CID 55208949

IUPAC2-(3-bromophenyl)-N-(3-cyanopropyl)acetamide
SMILESN#CCCCNC(=O)Cc1cccc(Br)c1
InChIInChI=1S/C12H13BrN2O/c13-11-5-3-4-10(8-11)9-12(16)15-7-2-1-6-14/h3-5,8H,1-2,7,9H2,(H,15,16)
InChIKeyLUBAHSDBFVTSSB-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.41
Rot. Bonds5

About 2-(3-bromophenyl)-N-(3-cyanopropyl)acetamide

2-(3-bromophenyl)-N-(3-cyanopropyl)acetamide (PubChem CID 55208949) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 2-(3-bromophenyl)-N-(3-cyanopropyl)acetamide.

Molecular Properties

Compound Name2-(3-bromophenyl)-N-(3-cyanopropyl)acetamide
PubChem CID55208949
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name2-(3-bromophenyl)-N-(3-cyanopropyl)acetamide
SMILESN#CCCCNC(=O)Cc1cccc(Br)c1
InChIInChI=1S/C12H13BrN2O/c13-11-5-3-4-10(8-11)9-12(16)15-7-2-1-6-14/h3-5,8H,1-2,7,9H2,(H,15,16)
InChIKeyLUBAHSDBFVTSSB-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-aminophenyl)-N-(3-cyanopropyl)acetamide
CID 65349832
2-(3-bromophenyl)-N-hex-5-ynylacetamide
CID 103757951
N-(4-bromobutyl)-2-(3-bromophenyl)acetamide
CID 106845789
2-(3-bromophenyl)-N-(5-chloropentyl)acetamide
CID 107320862
2-(3-bromophenyl)-N-propylacetamide
CID 4084138
5-[[2-(3-bromophenyl)acetyl]amino]-2-methylpentanoic acid
CID 113440578
2-(3-bromophenyl)-N-[2-(butylamino)-2-oxoethyl]acetamide
CID 112990659
N-(2-cyanoethyl)-2-(3-hydroxyphenyl)acetamide
CID 62651288
N-(3-cyanopropyl)-2-(3,4-dichlorophenyl)acetamide
CID 63047177
1-[(3-bromophenyl)methyl]-3-(2-cyanoethyl)urea
CID 108899023
2-(3-bromophenyl)-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
CID 75419116
2-(3-bromophenyl)-N-[3-[4-(dimethylamino)phenyl]propyl]acetamide
CID 86877152

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-N-(3-cyanopropyl)acetamide?
The IUPAC name of 2-(3-bromophenyl)-N-(3-cyanopropyl)acetamide (CID 55208949) is 2-(3-bromophenyl)-N-(3-cyanopropyl)acetamide.
What is the SMILES notation for 2-(3-bromophenyl)-N-(3-cyanopropyl)acetamide?
The canonical SMILES for 2-(3-bromophenyl)-N-(3-cyanopropyl)acetamide is N#CCCCNC(=O)Cc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-N-(3-cyanopropyl)acetamide?
The InChIKey is LUBAHSDBFVTSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c13-11-5-3-4-10(8-11)9-12(16)15-7-2-1-6-14/h3-5,8H,1-2,7,9H2,(H,15,16).
What are the key properties of 2-(3-bromophenyl)-N-(3-cyanopropyl)acetamide?
2-(3-bromophenyl)-N-(3-cyanopropyl)acetamide 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 2-(3-bromophenyl)-N-(3-cyanopropyl)acetamide is sourced from PubChem (CID 55208949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).