N-[2-(4-bromo-2-cyanoanilino)ethyl]acetamide

C11H12BrN3O — CID 75519932

IUPACN-[2-(4-bromo-2-cyanoanilino)ethyl]acetamide
SMILESCC(=O)NCCNc1ccc(Br)cc1C#N
InChIInChI=1S/C11H12BrN3O/c1-8(16)14-4-5-15-11-3-2-10(12)6-9(11)7-13/h2-3,6,15H,4-5H2,1H3,(H,14,16)
InChIKeyPRSRWISMROXNEB-UHFFFAOYSA-N
MW282.14 g/mol
LogP1.87
Rot. Bonds4

About N-[2-(4-bromo-2-cyanoanilino)ethyl]acetamide

N-[2-(4-bromo-2-cyanoanilino)ethyl]acetamide (PubChem CID 75519932) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is N-[2-(4-bromo-2-cyanoanilino)ethyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-cyanoanilino)ethyl]acetamide
PubChem CID75519932
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC NameN-[2-(4-bromo-2-cyanoanilino)ethyl]acetamide
SMILESCC(=O)NCCNc1ccc(Br)cc1C#N
InChIInChI=1S/C11H12BrN3O/c1-8(16)14-4-5-15-11-3-2-10(12)6-9(11)7-13/h2-3,6,15H,4-5H2,1H3,(H,14,16)
InChIKeyPRSRWISMROXNEB-UHFFFAOYSA-N
XLogP1.87
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromo-2-cyanoanilino)butanoic acid
CID 82708343
4-(4-bromo-2-cyanoanilino)-2-methylbutanoic acid
CID 114890222
tert-butyl N-[3-(4-bromo-2-cyanoanilino)propyl]carbamate
CID 82694802
2-(4-bromo-2-cyanoanilino)-N,N-dimethylethanesulfonamide
CID 106338562
2-(4-bromo-2-cyanoanilino)acetamide
CID 58118512
5-bromo-2-(3-methylbut-2-enylamino)benzonitrile
CID 103525231
2-(4-bromo-2-cyanoanilino)-N-methylethanesulfonamide
CID 114175304
5-bromo-2-(prop-2-ynylamino)benzonitrile
CID 82708252
2-[(4-bromo-2-cyanoanilino)methyl]butanoic acid
CID 114890154
5-bromo-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]benzonitrile
CID 82708010
N-(4-bromo-2-cyanophenyl)-3-(methylamino)propanamide
CID 82707862
3-(4-bromo-2-cyanoanilino)-2-hydroxypropanamide
CID 106170818

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-cyanoanilino)ethyl]acetamide?
The IUPAC name of N-[2-(4-bromo-2-cyanoanilino)ethyl]acetamide (CID 75519932) is N-[2-(4-bromo-2-cyanoanilino)ethyl]acetamide.
What is the SMILES notation for N-[2-(4-bromo-2-cyanoanilino)ethyl]acetamide?
The canonical SMILES for N-[2-(4-bromo-2-cyanoanilino)ethyl]acetamide is CC(=O)NCCNc1ccc(Br)cc1C#N.
What is the InChIKey of N-[2-(4-bromo-2-cyanoanilino)ethyl]acetamide?
The InChIKey is PRSRWISMROXNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O/c1-8(16)14-4-5-15-11-3-2-10(12)6-9(11)7-13/h2-3,6,15H,4-5H2,1H3,(H,14,16).
What are the key properties of N-[2-(4-bromo-2-cyanoanilino)ethyl]acetamide?
N-[2-(4-bromo-2-cyanoanilino)ethyl]acetamide has a molecular weight of 282.14 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-cyanoanilino)ethyl]acetamide is sourced from PubChem (CID 75519932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).