3-(bromomethyl)-N-butan-2-ylbenzamide

C12H16BrNO — CID 82109543

IUPAC3-(bromomethyl)-N-butan-2-ylbenzamide
SMILESCCC(C)NC(=O)c1cccc(CBr)c1
InChIInChI=1S/C12H16BrNO/c1-3-9(2)14-12(15)11-6-4-5-10(7-11)8-13/h4-7,9H,3,8H2,1-2H3,(H,14,15)
InChIKeyURGQKLLOQOCVMF-UHFFFAOYSA-N
MW270.17 g/mol
LogP3.11
Rot. Bonds4

About 3-(bromomethyl)-N-butan-2-ylbenzamide

3-(bromomethyl)-N-butan-2-ylbenzamide (PubChem CID 82109543) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is 3-(bromomethyl)-N-butan-2-ylbenzamide.

Molecular Properties

Compound Name3-(bromomethyl)-N-butan-2-ylbenzamide
PubChem CID82109543
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name3-(bromomethyl)-N-butan-2-ylbenzamide
SMILESCCC(C)NC(=O)c1cccc(CBr)c1
InChIInChI=1S/C12H16BrNO/c1-3-9(2)14-12(15)11-6-4-5-10(7-11)8-13/h4-7,9H,3,8H2,1-2H3,(H,14,15)
InChIKeyURGQKLLOQOCVMF-UHFFFAOYSA-N
XLogP3.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)-N-butan-2-ylbenzamide 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-(aminomethyl)-N-butan-2-ylbenzamide
CID 16778307
N-[(2S)-butan-2-yl]-3-[[[(2S)-2-methylbutanoyl]amino]methyl]benzamide
CID 94180645
N-[(2S)-butan-2-yl]-3-[[[(2R,3S)-3-methylpentan-2-yl]amino]methyl]benzamide
CID 97321825
3-amino-N-[(2S)-butan-2-yl]benzamide
CID 42427278
3-[(3-aminopropanoylamino)methyl]-N-butan-2-ylbenzamide
CID 119287321
3-[[[(2R)-2-aminopropanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119287336
3-[[bis(dimethylamino)methylideneamino]methyl]-N-[(2S)-butan-2-yl]benzamide
CID 95761523
N-[(2R)-butan-2-yl]-3-(dimethylamino)benzamide
CID 25345776
N-butan-2-yl-3-(dimethylamino)benzamide
CID 17310829
3-[[(4-aminobenzoyl)amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119719732
N-butan-2-yl-3-[(3-phenylpropanoylamino)methyl]benzamide
CID 47043715
1-N-butan-2-yl-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 109051451

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-N-butan-2-ylbenzamide?
The IUPAC name of 3-(bromomethyl)-N-butan-2-ylbenzamide (CID 82109543) is 3-(bromomethyl)-N-butan-2-ylbenzamide.
What is the SMILES notation for 3-(bromomethyl)-N-butan-2-ylbenzamide?
The canonical SMILES for 3-(bromomethyl)-N-butan-2-ylbenzamide is CCC(C)NC(=O)c1cccc(CBr)c1.
What is the InChIKey of 3-(bromomethyl)-N-butan-2-ylbenzamide?
The InChIKey is URGQKLLOQOCVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-3-9(2)14-12(15)11-6-4-5-10(7-11)8-13/h4-7,9H,3,8H2,1-2H3,(H,14,15).
What are the key properties of 3-(bromomethyl)-N-butan-2-ylbenzamide?
3-(bromomethyl)-N-butan-2-ylbenzamide has a molecular weight of 270.17 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-N-butan-2-ylbenzamide is sourced from PubChem (CID 82109543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).