N-(4-bromo-2-cyanophenyl)-4-(methylamino)butanamide

C12H14BrN3O — CID 82707852

IUPACN-(4-bromo-2-cyanophenyl)-4-(methylamino)butanamide
SMILESCNCCCC(=O)Nc1ccc(Br)cc1C#N
InChIInChI=1S/C12H14BrN3O/c1-15-6-2-3-12(17)16-11-5-4-10(13)7-9(11)8-14/h4-5,7,15H,2-3,6H2,1H3,(H,16,17)
InChIKeyKXUOQBVYPYNSFF-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.26
Rot. Bonds5

About N-(4-bromo-2-cyanophenyl)-4-(methylamino)butanamide

N-(4-bromo-2-cyanophenyl)-4-(methylamino)butanamide (PubChem CID 82707852) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is N-(4-bromo-2-cyanophenyl)-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-(4-bromo-2-cyanophenyl)-4-(methylamino)butanamide
PubChem CID82707852
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC NameN-(4-bromo-2-cyanophenyl)-4-(methylamino)butanamide
SMILESCNCCCC(=O)Nc1ccc(Br)cc1C#N
InChIInChI=1S/C12H14BrN3O/c1-15-6-2-3-12(17)16-11-5-4-10(13)7-9(11)8-14/h4-5,7,15H,2-3,6H2,1H3,(H,16,17)
InChIKeyKXUOQBVYPYNSFF-UHFFFAOYSA-N
XLogP2.26
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.26
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

N-(4-bromo-2-cyanophenyl)-3-(methylamino)propanamide
CID 82707862
N-[2-cyano-4-(trifluoromethyl)phenyl]-4-(methylamino)butanamide
CID 115911191
N-(4-bromo-2-cyanophenyl)-3-(cyclopropylamino)propanamide
CID 82707532
N-(4-bromo-2-cyanophenyl)-3,4,4-trimethylpentanamide
CID 82707700
N-(5-bromo-2-cyanophenyl)-4-(propan-2-ylamino)butanamide
CID 107798202
4-bromo-2-[4-(methylamino)butanoylamino]benzoic acid
CID 61160936
4-(4-bromo-2-cyanoanilino)butanoic acid
CID 82708343
N-(4-bromo-2-cyanophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112602644
N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-4-(methylamino)butanamide;hydrochloride
CID 119764217
4-amino-N-(4-bromo-2-cyanophenyl)-3-methylbutanamide
CID 82708856
N-(4-bromo-2-cyanophenyl)-3-(2,2-difluoroethoxy)propanamide
CID 103208294
(4-bromo-2-cyanophenyl)urea
CID 82708837

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-cyanophenyl)-4-(methylamino)butanamide?
The IUPAC name of N-(4-bromo-2-cyanophenyl)-4-(methylamino)butanamide (CID 82707852) is N-(4-bromo-2-cyanophenyl)-4-(methylamino)butanamide.
What is the SMILES notation for N-(4-bromo-2-cyanophenyl)-4-(methylamino)butanamide?
The canonical SMILES for N-(4-bromo-2-cyanophenyl)-4-(methylamino)butanamide is CNCCCC(=O)Nc1ccc(Br)cc1C#N.
What is the InChIKey of N-(4-bromo-2-cyanophenyl)-4-(methylamino)butanamide?
The InChIKey is KXUOQBVYPYNSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-15-6-2-3-12(17)16-11-5-4-10(13)7-9(11)8-14/h4-5,7,15H,2-3,6H2,1H3,(H,16,17).
What are the key properties of N-(4-bromo-2-cyanophenyl)-4-(methylamino)butanamide?
N-(4-bromo-2-cyanophenyl)-4-(methylamino)butanamide has a molecular weight of 296.17 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-cyanophenyl)-4-(methylamino)butanamide is sourced from PubChem (CID 82707852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).