4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3-methoxyaniline

C14H12Br2ClNO — CID 82857973

IUPAC4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3-methoxyaniline
SMILESCOc1cc(NCc2cc(Cl)ccc2Br)ccc1Br
InChIInChI=1S/C14H12Br2ClNO/c1-19-14-7-11(3-5-13(14)16)18-8-9-6-10(17)2-4-12(9)15/h2-7,18H,8H2,1H3
InChIKeyDAAUSGWOEHIXIV-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.49
Rot. Bonds4

About 4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3-methoxyaniline

4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3-methoxyaniline (PubChem CID 82857973) has the molecular formula C14H12Br2ClNO and a molecular weight of 405.52 g/mol. Its IUPAC name is 4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3-methoxyaniline.

Molecular Properties

Compound Name4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3-methoxyaniline
PubChem CID82857973
Molecular FormulaC14H12Br2ClNO
Molecular Weight405.52 g/mol
Exact Mass402.90
IUPAC Name4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3-methoxyaniline
SMILESCOc1cc(NCc2cc(Cl)ccc2Br)ccc1Br
InChIInChI=1S/C14H12Br2ClNO/c1-19-14-7-11(3-5-13(14)16)18-8-9-6-10(17)2-4-12(9)15/h2-7,18H,8H2,1H3
InChIKeyDAAUSGWOEHIXIV-UHFFFAOYSA-N
XLogP5.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxyaniline
CID 114842580
N-[(2-bromo-5-chlorophenyl)methyl]-4-methoxyaniline
CID 66160837
N-[(2-bromo-5-chlorophenyl)methyl]-3,4-dimethylaniline
CID 66161237
4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxyaniline
CID 82858279
N-[(2-bromo-5-chlorophenyl)methyl]-4-methylaniline
CID 66160642
4-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-3-methoxyaniline
CID 82868186
4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-3-methoxyaniline
CID 82857510
N-[(2-bromo-5-methoxyphenyl)methyl]-3-chloro-4-methoxyaniline
CID 65324051
N-[(2-bromo-5-chlorophenyl)methyl]-4-chloro-3-fluoroaniline
CID 66159137
4-[(4-bromo-3-methoxyanilino)methyl]benzene-1,2,3-triol
CID 103952983
N-[(2-bromo-5-fluorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 43380826
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-chloro-4-fluoroaniline
CID 1378381

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3-methoxyaniline?
The IUPAC name of 4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3-methoxyaniline (CID 82857973) is 4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3-methoxyaniline.
What is the SMILES notation for 4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3-methoxyaniline?
The canonical SMILES for 4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3-methoxyaniline is COc1cc(NCc2cc(Cl)ccc2Br)ccc1Br.
What is the InChIKey of 4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3-methoxyaniline?
The InChIKey is DAAUSGWOEHIXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2ClNO/c1-19-14-7-11(3-5-13(14)16)18-8-9-6-10(17)2-4-12(9)15/h2-7,18H,8H2,1H3.
What are the key properties of 4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3-methoxyaniline?
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3-methoxyaniline has a molecular weight of 405.52 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3-methoxyaniline is sourced from PubChem (CID 82857973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).