N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-4-methylbenzamide

C16H14BrNO3 — CID 79466746

IUPACN-(1,3-benzodioxol-4-ylmethyl)-3-bromo-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2cccc3c2OCO3)cc1Br
InChIInChI=1S/C16H14BrNO3/c1-10-5-6-11(7-13(10)17)16(19)18-8-12-3-2-4-14-15(12)21-9-20-14/h2-7H,8-9H2,1H3,(H,18,19)
InChIKeyUSVBJQCHAHWWQE-UHFFFAOYSA-N
MW348.20 g/mol
LogP3.42
Rot. Bonds3

About N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-4-methylbenzamide

N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-4-methylbenzamide (PubChem CID 79466746) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-4-methylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-3-bromo-4-methylbenzamide
PubChem CID79466746
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-3-bromo-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2cccc3c2OCO3)cc1Br
InChIInChI=1S/C16H14BrNO3/c1-10-5-6-11(7-13(10)17)16(19)18-8-12-3-2-4-14-15(12)21-9-20-14/h2-7H,8-9H2,1H3,(H,18,19)
InChIKeyUSVBJQCHAHWWQE-UHFFFAOYSA-N
XLogP3.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-(1,3-benzodioxol-4-ylmethyl)benzamide
CID 61212849
N-(1,3-benzodioxol-4-ylmethyl)-3-(chloromethyl)benzamide
CID 61210778
N-(1,3-benzodioxol-4-ylmethyl)-2,4-dibromobenzamide
CID 103882622
N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-3-methylbenzamide
CID 80711178
N-(1,3-benzodioxol-4-ylmethyl)-2-bromo-4-fluorobenzamide
CID 61149573
N-(1,3-benzodioxol-4-ylmethyl)-2-fluoropyridine-4-carboxamide
CID 61293674
2-[4-(1,3-benzodioxol-4-ylmethylcarbamoyl)-2-ethoxyphenoxy]acetic acid
CID 119181952
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
CID 61149994
N-[(2-bromophenyl)methyl]-3,4-dimethylbenzamide
CID 60739135
N-(1,3-benzodioxol-4-ylmethyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxamide
CID 126792409
3-bromo-N-(furan-2-ylmethyl)-4-methylbenzamide
CID 935017
3-bromo-4-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 79460548

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-4-methylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-4-methylbenzamide (CID 79466746) is N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-4-methylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-4-methylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-4-methylbenzamide is Cc1ccc(C(=O)NCc2cccc3c2OCO3)cc1Br.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-4-methylbenzamide?
The InChIKey is USVBJQCHAHWWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3/c1-10-5-6-11(7-13(10)17)16(19)18-8-12-3-2-4-14-15(12)21-9-20-14/h2-7H,8-9H2,1H3,(H,18,19).
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-4-methylbenzamide?
N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-4-methylbenzamide has a molecular weight of 348.20 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-4-methylbenzamide is sourced from PubChem (CID 79466746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).