4-bromo-N-[(5-bromo-2,4-dimethoxyphenyl)methyl]aniline;oxalic acid

C17H17Br2NO6 — CID 17367909

IUPAC4-bromo-N-[(5-bromo-2,4-dimethoxyphenyl)methyl]aniline;oxalic acid
SMILESCOc1cc(OC)c(CNc2ccc(Br)cc2)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C15H15Br2NO2.C2H2O4/c1-19-14-8-15(20-2)13(17)7-10(14)9-18-12-5-3-11(16)4-6-12;3-1(4)2(5)6/h3-8,18H,9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyUNJNUPKDGDYPEF-UHFFFAOYSA-N
MW491.13 g/mol
LogP4.00
Rot. Bonds5

About 4-bromo-N-[(5-bromo-2,4-dimethoxyphenyl)methyl]aniline;oxalic acid

4-bromo-N-[(5-bromo-2,4-dimethoxyphenyl)methyl]aniline;oxalic acid (PubChem CID 17367909) has the molecular formula C17H17Br2NO6 and a molecular weight of 491.13 g/mol. Its IUPAC name is 4-bromo-N-[(5-bromo-2,4-dimethoxyphenyl)methyl]aniline;oxalic acid.

Molecular Properties

Compound Name4-bromo-N-[(5-bromo-2,4-dimethoxyphenyl)methyl]aniline;oxalic acid
PubChem CID17367909
Molecular FormulaC17H17Br2NO6
Molecular Weight491.13 g/mol
Exact Mass488.94
IUPAC Name4-bromo-N-[(5-bromo-2,4-dimethoxyphenyl)methyl]aniline;oxalic acid
SMILESCOc1cc(OC)c(CNc2ccc(Br)cc2)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C15H15Br2NO2.C2H2O4/c1-19-14-8-15(20-2)13(17)7-10(14)9-18-12-5-3-11(16)4-6-12;3-1(4)2(5)6/h3-8,18H,9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyUNJNUPKDGDYPEF-UHFFFAOYSA-N
XLogP4.00
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.13
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]aniline;oxalic acid
CID 171154855
4-bromo-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid
CID 163326602
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)aniline
CID 3424882
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-chloro-4-fluoroaniline
CID 1378381
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 1378416
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline;oxalic acid
CID 17367872
4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]aniline
CID 43229311
4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxyaniline
CID 82858279
4-bromo-N-[(3,4-dimethoxyphenyl)methyl]-3-methylaniline;oxalic acid
CID 17367764
methyl 2-[(4-bromo-3-methoxyanilino)methyl]benzoate
CID 82859884
N-[(2,4-dimethoxy-3-methylphenyl)methyl]-3,4-dimethylaniline;oxalic acid
CID 172885008
5-[(5-bromo-2-methoxyphenyl)methylamino]-2-fluorobenzamide
CID 43705314

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5-bromo-2,4-dimethoxyphenyl)methyl]aniline;oxalic acid?
The IUPAC name of 4-bromo-N-[(5-bromo-2,4-dimethoxyphenyl)methyl]aniline;oxalic acid (CID 17367909) is 4-bromo-N-[(5-bromo-2,4-dimethoxyphenyl)methyl]aniline;oxalic acid.
What is the SMILES notation for 4-bromo-N-[(5-bromo-2,4-dimethoxyphenyl)methyl]aniline;oxalic acid?
The canonical SMILES for 4-bromo-N-[(5-bromo-2,4-dimethoxyphenyl)methyl]aniline;oxalic acid is COc1cc(OC)c(CNc2ccc(Br)cc2)cc1Br.O=C(O)C(=O)O.
What is the InChIKey of 4-bromo-N-[(5-bromo-2,4-dimethoxyphenyl)methyl]aniline;oxalic acid?
The InChIKey is UNJNUPKDGDYPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2NO2.C2H2O4/c1-19-14-8-15(20-2)13(17)7-10(14)9-18-12-5-3-11(16)4-6-12;3-1(4)2(5)6/h3-8,18H,9H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 4-bromo-N-[(5-bromo-2,4-dimethoxyphenyl)methyl]aniline;oxalic acid?
4-bromo-N-[(5-bromo-2,4-dimethoxyphenyl)methyl]aniline;oxalic acid has a molecular weight of 491.13 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5-bromo-2,4-dimethoxyphenyl)methyl]aniline;oxalic acid is sourced from PubChem (CID 17367909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).