2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-bromobenzamide

C15H13BrN2O3 — CID 19701963

IUPAC2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-bromobenzamide
SMILESNc1ccc(Br)cc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H13BrN2O3/c16-10-2-3-12(17)11(6-10)15(19)18-7-9-1-4-13-14(5-9)21-8-20-13/h1-6H,7-8,17H2,(H,18,19)
InChIKeyQBWCYQKZQDDJDS-UHFFFAOYSA-N
MW349.18 g/mol
LogP2.69
Rot. Bonds3

About 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-bromobenzamide

2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-bromobenzamide (PubChem CID 19701963) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-bromobenzamide.

Molecular Properties

Compound Name2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-bromobenzamide
PubChem CID19701963
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Name2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-bromobenzamide
SMILESNc1ccc(Br)cc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H13BrN2O3/c16-10-2-3-12(17)11(6-10)15(19)18-7-9-1-4-13-14(5-9)21-8-20-13/h1-6H,7-8,17H2,(H,18,19)
InChIKeyQBWCYQKZQDDJDS-UHFFFAOYSA-N
XLogP2.69
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-sulfanylbenzamide
CID 107028820
5-amino-N-(1,3-benzodioxol-5-ylmethyl)furan-2-carboxamide
CID 82344120
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-pyrazol-1-ylbenzamide
CID 19701841
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-bromophenyl)sulfinylmethyl]furan-2-carboxamide
CID 20859539
N-(1,3-benzodioxol-5-ylmethyl)-2,4-difluorobenzamide
CID 4280921
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-chloropyridine-4-carboxamide
CID 114923373
N-[(3-bromophenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 60739897
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dichlorobenzamide
CID 673796
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-bromo-2-fluorobenzamide
CID 18117976
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-bromobenzamide?
The IUPAC name of 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-bromobenzamide (CID 19701963) is 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-bromobenzamide.
What is the SMILES notation for 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-bromobenzamide?
The canonical SMILES for 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-bromobenzamide is Nc1ccc(Br)cc1C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-bromobenzamide?
The InChIKey is QBWCYQKZQDDJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c16-10-2-3-12(17)11(6-10)15(19)18-7-9-1-4-13-14(5-9)21-8-20-13/h1-6H,7-8,17H2,(H,18,19).
What are the key properties of 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-bromobenzamide?
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-bromobenzamide has a molecular weight of 349.18 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-bromobenzamide is sourced from PubChem (CID 19701963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).