2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methylpropyl)benzamide

C19H21BrN2O3 — CID 112801050

IUPAC2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1ccccc1NCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C19H21BrN2O3/c1-12(2)9-22-19(23)14-5-3-4-6-16(14)21-10-13-7-17-18(8-15(13)20)25-11-24-17/h3-8,12,21H,9-11H2,1-2H3,(H,22,23)
InChIKeyZTYRMNNRHDIPJM-UHFFFAOYSA-N
MW405.29 g/mol
LogP4.18
Rot. Bonds6

About 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methylpropyl)benzamide

2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methylpropyl)benzamide (PubChem CID 112801050) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methylpropyl)benzamide
PubChem CID112801050
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Name2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1ccccc1NCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C19H21BrN2O3/c1-12(2)9-22-19(23)14-5-3-4-6-16(14)21-10-13-7-17-18(8-15(13)20)25-11-24-17/h3-8,12,21H,9-11H2,1-2H3,(H,22,23)
InChIKeyZTYRMNNRHDIPJM-UHFFFAOYSA-N
XLogP4.18
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]benzamide
CID 16573647
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylaniline
CID 43393522
2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-(2-methylpropyl)benzamide
CID 3876341
7-chloro-N-[2-(2-methylpropylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 34730057
2-bromo-5-fluoro-N-[2-(2-methylpropylcarbamoyl)phenyl]benzamide
CID 34731927
(1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylethanamine
CID 26682357
N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]benzamide
CID 60535051
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]amino]benzamide
CID 55446764
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)methanamine
CID 60658073
tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]carbamate
CID 53349637
N-methyl-2-[[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 55446317
2-hydroxy-N-(2-methylpropyl)benzamide
CID 22947326

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methylpropyl)benzamide?
The IUPAC name of 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methylpropyl)benzamide (CID 112801050) is 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methylpropyl)benzamide is CC(C)CNC(=O)c1ccccc1NCc1cc2c(cc1Br)OCO2.
What is the InChIKey of 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methylpropyl)benzamide?
The InChIKey is ZTYRMNNRHDIPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-12(2)9-22-19(23)14-5-3-4-6-16(14)21-10-13-7-17-18(8-15(13)20)25-11-24-17/h3-8,12,21H,9-11H2,1-2H3,(H,22,23).
What are the key properties of 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methylpropyl)benzamide?
2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methylpropyl)benzamide has a molecular weight of 405.29 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 112801050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).