3-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methoxyaniline

C15H13Br2NO3 — CID 82860190

IUPAC3-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methoxyaniline
SMILESCOc1cc(Br)cc(NCc2cc3c(cc2Br)OCO3)c1
InChIInChI=1S/C15H13Br2NO3/c1-19-12-4-10(16)3-11(5-12)18-7-9-2-14-15(6-13(9)17)21-8-20-14/h2-6,18H,7-8H2,1H3
InChIKeyYIDYMQASLSPAGG-UHFFFAOYSA-N
MW415.08 g/mol
LogP4.56
Rot. Bonds4

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

3-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methoxyaniline (PubChem CID 82860190) has the molecular formula C15H13Br2NO3 and a molecular weight of 415.08 g/mol. Its IUPAC name is 3-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methoxyaniline.

Molecular Properties

Compound Name3-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methoxyaniline
PubChem CID82860190
Molecular FormulaC15H13Br2NO3
Molecular Weight415.08 g/mol
Exact Mass412.93
IUPAC Name3-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methoxyaniline
SMILESCOc1cc(Br)cc(NCc2cc3c(cc2Br)OCO3)c1
InChIInChI=1S/C15H13Br2NO3/c1-19-12-4-10(16)3-11(5-12)18-7-9-2-14-15(6-13(9)17)21-8-20-14/h2-6,18H,7-8H2,1H3
InChIKeyYIDYMQASLSPAGG-UHFFFAOYSA-N
XLogP4.56
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.08
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline
CID 43393526
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoro-5-methylaniline
CID 79054369
1-(6-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 115279443
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4,5-trifluoroaniline
CID 62809320
3-bromo-N-[(2,4-difluorophenyl)methyl]-5-methoxyaniline
CID 82857286
3-bromo-N-[(2-chloro-4-methylphenyl)methyl]-5-methoxyaniline
CID 106863048
4-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,6-difluoroaniline
CID 65469458
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-4-amine
CID 43534717
3-bromo-N-[(2-bromo-5-methoxyphenyl)methyl]-5-methylaniline
CID 107583118
2-[2-[(3-bromo-5-methoxyanilino)methyl]phenyl]acetic acid
CID 82861170
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43391894
(6-bromo-1,3-benzodioxol-5-yl)methylhydrazine
CID 16772287

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methoxyaniline?
The IUPAC name of 3-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methoxyaniline (CID 82860190) is 3-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methoxyaniline.
What is the SMILES notation for 3-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methoxyaniline?
The canonical SMILES for 3-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methoxyaniline is COc1cc(Br)cc(NCc2cc3c(cc2Br)OCO3)c1.
What is the InChIKey of 3-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methoxyaniline?
The InChIKey is YIDYMQASLSPAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO3/c1-19-12-4-10(16)3-11(5-12)18-7-9-2-14-15(6-13(9)17)21-8-20-14/h2-6,18H,7-8H2,1H3.
What are the key properties of 3-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methoxyaniline?
3-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methoxyaniline has a molecular weight of 415.08 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methoxyaniline is sourced from PubChem (CID 82860190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).