N-(3-acetamido-4-methylphenyl)-2-bromobutanamide

C13H17BrN2O2 — CID 55125591

IUPACN-(3-acetamido-4-methylphenyl)-2-bromobutanamide
SMILESCCC(Br)C(=O)Nc1ccc(C)c(NC(C)=O)c1
InChIInChI=1S/C13H17BrN2O2/c1-4-11(14)13(18)16-10-6-5-8(2)12(7-10)15-9(3)17/h5-7,11H,4H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyMSUKSRZGAVQCDT-UHFFFAOYSA-N
MW313.20 g/mol
LogP3.07
Rot. Bonds4

About N-(3-acetamido-4-methylphenyl)-2-bromobutanamide

N-(3-acetamido-4-methylphenyl)-2-bromobutanamide (PubChem CID 55125591) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.20 g/mol. Its IUPAC name is N-(3-acetamido-4-methylphenyl)-2-bromobutanamide.

Molecular Properties

Compound NameN-(3-acetamido-4-methylphenyl)-2-bromobutanamide
PubChem CID55125591
Molecular FormulaC13H17BrN2O2
Molecular Weight313.20 g/mol
Exact Mass312.05
IUPAC NameN-(3-acetamido-4-methylphenyl)-2-bromobutanamide
SMILESCCC(Br)C(=O)Nc1ccc(C)c(NC(C)=O)c1
InChIInChI=1S/C13H17BrN2O2/c1-4-11(14)13(18)16-10-6-5-8(2)12(7-10)15-9(3)17/h5-7,11H,4H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyMSUKSRZGAVQCDT-UHFFFAOYSA-N
XLogP3.07
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(3-acetamido-4-methylphenyl)-2-bromobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-(3-acetamido-4-methylphenyl)-2-aminobutanamide
CID 79024532
2-bromo-N-(3-hydroxy-4-methylphenyl)butanamide
CID 21343940
(2S)-N-(3-acetamido-4-methylphenyl)-2-amino-3-methylpentanamide
CID 61174777
2-bromo-N-(4-fluoro-3-methylphenyl)butanamide
CID 62856020
N-(5-acetamido-2-methylphenyl)-3-(ethylamino)-2-methylpropanamide
CID 62853430
(2S)-N-(3-acetamido-4-methylphenyl)-2-amino-3,3-dimethylbutanamide
CID 61178466
(2S,3S)-N-(5-acetamido-2-methylphenyl)-2-amino-3-methylpentanamide
CID 61154615
2-bromo-N-(4-bromophenyl)butanamide
CID 25219718
2-bromo-N-[3-chloro-4-(methanesulfonamido)phenyl]butanamide
CID 62855661
N-[3-[2-[[(2R)-butan-2-yl]-methylamino]ethylcarbamoylamino]-4-methylphenyl]acetamide
CID 95145437
2-bromo-N-(6-bromonaphthalen-2-yl)butanamide
CID 81260484
(2S)-N-[4-methyl-3-[[(2R)-2-phenylbutanoyl]amino]phenyl]-2-phenylbutanamide
CID 7314167

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamido-4-methylphenyl)-2-bromobutanamide?
The IUPAC name of N-(3-acetamido-4-methylphenyl)-2-bromobutanamide (CID 55125591) is N-(3-acetamido-4-methylphenyl)-2-bromobutanamide.
What is the SMILES notation for N-(3-acetamido-4-methylphenyl)-2-bromobutanamide?
The canonical SMILES for N-(3-acetamido-4-methylphenyl)-2-bromobutanamide is CCC(Br)C(=O)Nc1ccc(C)c(NC(C)=O)c1.
What is the InChIKey of N-(3-acetamido-4-methylphenyl)-2-bromobutanamide?
The InChIKey is MSUKSRZGAVQCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-4-11(14)13(18)16-10-6-5-8(2)12(7-10)15-9(3)17/h5-7,11H,4H2,1-3H3,(H,15,17)(H,16,18).
What are the key properties of N-(3-acetamido-4-methylphenyl)-2-bromobutanamide?
N-(3-acetamido-4-methylphenyl)-2-bromobutanamide has a molecular weight of 313.20 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamido-4-methylphenyl)-2-bromobutanamide is sourced from PubChem (CID 55125591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).