3-[(2-bromobutanoylamino)methyl]benzamide

C12H15BrN2O2 — CID 62855612

IUPAC3-[(2-bromobutanoylamino)methyl]benzamide
SMILESCCC(Br)C(=O)NCc1cccc(C(N)=O)c1
InChIInChI=1S/C12H15BrN2O2/c1-2-10(13)12(17)15-7-8-4-3-5-9(6-8)11(14)16/h3-6,10H,2,7H2,1H3,(H2,14,16)(H,15,17)
InChIKeySSQQPXSOXABPLN-UHFFFAOYSA-N
MW299.17 g/mol
LogP1.58
Rot. Bonds5

About 3-[(2-bromobutanoylamino)methyl]benzamide

3-[(2-bromobutanoylamino)methyl]benzamide (PubChem CID 62855612) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 3-[(2-bromobutanoylamino)methyl]benzamide.

Molecular Properties

Compound Name3-[(2-bromobutanoylamino)methyl]benzamide
PubChem CID62855612
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name3-[(2-bromobutanoylamino)methyl]benzamide
SMILESCCC(Br)C(=O)NCc1cccc(C(N)=O)c1
InChIInChI=1S/C12H15BrN2O2/c1-2-10(13)12(17)15-7-8-4-3-5-9(6-8)11(14)16/h3-6,10H,2,7H2,1H3,(H2,14,16)(H,15,17)
InChIKeySSQQPXSOXABPLN-UHFFFAOYSA-N
XLogP1.58
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[[(2R)-2-aminopentanoyl]amino]methyl]benzamide
CID 103795148
3-[[(3-amino-2-methylpropanoyl)amino]methyl]benzamide
CID 62669665
3-[(propanoylamino)methyl]benzamide
CID 32636451
3-[(carbamoylamino)methyl]benzamide
CID 166184789
3-[[[2-(aminomethyl)-3-methylbutanoyl]amino]methyl]benzamide
CID 65229324
3-[[[1-(ethylamino)-1-oxopropan-2-yl]amino]methyl]benzamide
CID 61476831
3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 110943743
3-[(3-aminopropanoylamino)methyl]benzamide
CID 61274334
3-[[(2-chloroacetyl)amino]methyl]benzamide
CID 61251496
3-[[(2-amino-2-methylpropanoyl)amino]methyl]benzamide;hydrochloride
CID 119287433
3-[[(2-ethylphenyl)methylamino]methyl]benzamide
CID 62391737
3-[(prop-2-enoylamino)methyl]benzamide
CID 61250831

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromobutanoylamino)methyl]benzamide?
The IUPAC name of 3-[(2-bromobutanoylamino)methyl]benzamide (CID 62855612) is 3-[(2-bromobutanoylamino)methyl]benzamide.
What is the SMILES notation for 3-[(2-bromobutanoylamino)methyl]benzamide?
The canonical SMILES for 3-[(2-bromobutanoylamino)methyl]benzamide is CCC(Br)C(=O)NCc1cccc(C(N)=O)c1.
What is the InChIKey of 3-[(2-bromobutanoylamino)methyl]benzamide?
The InChIKey is SSQQPXSOXABPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-2-10(13)12(17)15-7-8-4-3-5-9(6-8)11(14)16/h3-6,10H,2,7H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of 3-[(2-bromobutanoylamino)methyl]benzamide?
3-[(2-bromobutanoylamino)methyl]benzamide has a molecular weight of 299.17 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromobutanoylamino)methyl]benzamide is sourced from PubChem (CID 62855612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).