3-amino-4-bromo-N-butan-2-yl-N-methylbenzamide

C12H17BrN2O — CID 61093398

IUPAC3-amino-4-bromo-N-butan-2-yl-N-methylbenzamide
SMILESCCC(C)N(C)C(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C12H17BrN2O/c1-4-8(2)15(3)12(16)9-5-6-10(13)11(14)7-9/h5-8H,4,14H2,1-3H3
InChIKeyPFPRBERIKMHPPC-UHFFFAOYSA-N
MW285.19 g/mol
LogP2.90
Rot. Bonds3

About 3-amino-4-bromo-N-butan-2-yl-N-methylbenzamide

3-amino-4-bromo-N-butan-2-yl-N-methylbenzamide (PubChem CID 61093398) has the molecular formula C12H17BrN2O and a molecular weight of 285.19 g/mol. Its IUPAC name is 3-amino-4-bromo-N-butan-2-yl-N-methylbenzamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-butan-2-yl-N-methylbenzamide
PubChem CID61093398
Molecular FormulaC12H17BrN2O
Molecular Weight285.19 g/mol
Exact Mass284.05
IUPAC Name3-amino-4-bromo-N-butan-2-yl-N-methylbenzamide
SMILESCCC(C)N(C)C(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C12H17BrN2O/c1-4-8(2)15(3)12(16)9-5-6-10(13)11(14)7-9/h5-8H,4,14H2,1-3H3
InChIKeyPFPRBERIKMHPPC-UHFFFAOYSA-N
XLogP2.90
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-amino-4-bromo-N-butan-2-yl-N-methylbenzamide 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

3-bromo-N-butan-2-yl-4-methoxy-N-methylbenzamide
CID 61025993
4-amino-N-butan-2-yl-N-methylbenzamide
CID 43272431
3-amino-4-bromo-N-methyl-N-(1-pyridin-4-ylethyl)benzamide
CID 61116655
3-amino-4-bromo-N-[1-(2-chlorophenyl)ethyl]-N-methylbenzamide
CID 61105778
3-amino-4-bromo-N-(4-ethylphenyl)-N-methylbenzamide
CID 62003107
3-amino-4-bromo-N-methyl-N-pentylbenzamide
CID 61093599
N-butan-2-yl-4-hydroxy-N-methylbenzamide
CID 43273177
3-amino-4-bromo-N-ethyl-N-(2-methylprop-2-enyl)benzamide
CID 61117454
3-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-methylbenzamide
CID 55227519
3-amino-4-bromo-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
CID 61140432
4-amino-3-bromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzamide
CID 112659238
3-amino-N,4-dimethyl-N-pentan-3-ylbenzamide
CID 43570555

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-butan-2-yl-N-methylbenzamide?
The IUPAC name of 3-amino-4-bromo-N-butan-2-yl-N-methylbenzamide (CID 61093398) is 3-amino-4-bromo-N-butan-2-yl-N-methylbenzamide.
What is the SMILES notation for 3-amino-4-bromo-N-butan-2-yl-N-methylbenzamide?
The canonical SMILES for 3-amino-4-bromo-N-butan-2-yl-N-methylbenzamide is CCC(C)N(C)C(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 3-amino-4-bromo-N-butan-2-yl-N-methylbenzamide?
The InChIKey is PFPRBERIKMHPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O/c1-4-8(2)15(3)12(16)9-5-6-10(13)11(14)7-9/h5-8H,4,14H2,1-3H3.
What are the key properties of 3-amino-4-bromo-N-butan-2-yl-N-methylbenzamide?
3-amino-4-bromo-N-butan-2-yl-N-methylbenzamide has a molecular weight of 285.19 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-butan-2-yl-N-methylbenzamide is sourced from PubChem (CID 61093398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).