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

C16H16BrNO2 — CID 60658073

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)methanamine
SMILESCc1ccccc1CNCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C16H16BrNO2/c1-11-4-2-3-5-12(11)8-18-9-13-6-15-16(7-14(13)17)20-10-19-15/h2-7,18H,8-10H2,1H3
InChIKeyAHQCZCUDJVBLHX-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.78
Rot. Bonds4

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

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)methanamine (PubChem CID 60658073) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)methanamine.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)methanamine
PubChem CID60658073
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)methanamine
SMILESCc1ccccc1CNCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C16H16BrNO2/c1-11-4-2-3-5-12(11)8-18-9-13-6-15-16(7-14(13)17)20-10-19-15/h2-7,18H,8-10H2,1H3
InChIKeyAHQCZCUDJVBLHX-UHFFFAOYSA-N
XLogP3.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 30615838
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-6-methylaniline
CID 66252033
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 60685789
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-bromothiophen-2-yl)methanamine
CID 60744317
1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine
CID 62847893
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-3-yl)methanamine
CID 113224545
1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
CID 103859290
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline
CID 43393526
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43391894
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904498
(1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylethanamine
CID 26682357
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,2-difluoroethanamine
CID 115405665

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)methanamine?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)methanamine (CID 60658073) is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)methanamine.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)methanamine?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)methanamine is Cc1ccccc1CNCc1cc2c(cc1Br)OCO2.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)methanamine?
The InChIKey is AHQCZCUDJVBLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-11-4-2-3-5-12(11)8-18-9-13-6-15-16(7-14(13)17)20-10-19-15/h2-7,18H,8-10H2,1H3.
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)methanamine?
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)methanamine has a molecular weight of 334.21 g/mol, XLogP of 3.78, 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]-1-(2-methylphenyl)methanamine is sourced from PubChem (CID 60658073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).