N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylaniline

C17H18BrNO2 — CID 43393522

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylaniline
SMILESCC(C)c1ccccc1NCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C17H18BrNO2/c1-11(2)13-5-3-4-6-15(13)19-9-12-7-16-17(8-14(12)18)21-10-20-16/h3-8,11,19H,9-10H2,1-2H3
InChIKeyAMULJPQHDATVSV-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.91
Rot. Bonds4

About N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylaniline

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylaniline (PubChem CID 43393522) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylaniline.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylaniline
PubChem CID43393522
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylaniline
SMILESCC(C)c1ccccc1NCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C17H18BrNO2/c1-11(2)13-5-3-4-6-15(13)19-9-12-7-16-17(8-14(12)18)21-10-20-16/h3-8,11,19H,9-10H2,1-2H3
InChIKeyAMULJPQHDATVSV-UHFFFAOYSA-N
XLogP4.91
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfanylaniline
CID 63453308
(1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 30615838
2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methylpropyl)benzamide
CID 112801050
(1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylethanamine
CID 26682357
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethoxypyridin-3-amine
CID 43706525
2-bromo-6-[(2-propan-2-ylanilino)methyl]phenol
CID 61390242
2-propan-2-yl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43759441
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)methanamine
CID 60658073
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-propan-2-ylaniline
CID 43804020
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-chloro-2-fluoroaniline
CID 43393710
N-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]benzamide
CID 16573647
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline
CID 43393526

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylaniline?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylaniline (CID 43393522) is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylaniline.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylaniline?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylaniline is CC(C)c1ccccc1NCc1cc2c(cc1Br)OCO2.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylaniline?
The InChIKey is AMULJPQHDATVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-11(2)13-5-3-4-6-15(13)19-9-12-7-16-17(8-14(12)18)21-10-20-16/h3-8,11,19H,9-10H2,1-2H3.
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylaniline?
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylaniline has a molecular weight of 348.24 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylaniline is sourced from PubChem (CID 43393522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).