4-bromo-N-[(3,4-dimethoxyphenyl)methyl]-3-methylaniline;oxalic acid

C18H20BrNO6 — CID 17367764

IUPAC4-bromo-N-[(3,4-dimethoxyphenyl)methyl]-3-methylaniline;oxalic acid
SMILESCOc1ccc(CNc2ccc(Br)c(C)c2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C16H18BrNO2.C2H2O4/c1-11-8-13(5-6-14(11)17)18-10-12-4-7-15(19-2)16(9-12)20-3;3-1(4)2(5)6/h4-9,18H,10H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyIOHCFCGSAKALPY-UHFFFAOYSA-N
MW426.26 g/mol
LogP3.54
Rot. Bonds5

About 4-bromo-N-[(3,4-dimethoxyphenyl)methyl]-3-methylaniline;oxalic acid

4-bromo-N-[(3,4-dimethoxyphenyl)methyl]-3-methylaniline;oxalic acid (PubChem CID 17367764) has the molecular formula C18H20BrNO6 and a molecular weight of 426.26 g/mol. Its IUPAC name is 4-bromo-N-[(3,4-dimethoxyphenyl)methyl]-3-methylaniline;oxalic acid.

Molecular Properties

Compound Name4-bromo-N-[(3,4-dimethoxyphenyl)methyl]-3-methylaniline;oxalic acid
PubChem CID17367764
Molecular FormulaC18H20BrNO6
Molecular Weight426.26 g/mol
Exact Mass425.05
IUPAC Name4-bromo-N-[(3,4-dimethoxyphenyl)methyl]-3-methylaniline;oxalic acid
SMILESCOc1ccc(CNc2ccc(Br)c(C)c2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C16H18BrNO2.C2H2O4/c1-11-8-13(5-6-14(11)17)18-10-12-4-7-15(19-2)16(9-12)20-3;3-1(4)2(5)6/h4-9,18H,10H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyIOHCFCGSAKALPY-UHFFFAOYSA-N
XLogP3.54
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.26
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-bromo-N-[(3,4-dimethoxyphenyl)methyl]-3-methylaniline;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylaniline
CID 993814
4-[(4-bromo-3-methylanilino)methyl]-2-methoxybenzonitrile
CID 106786848
2-(4-bromo-3-methylanilino)-N-(3,4-dimethoxyphenyl)acetamide
CID 9099482
2-[4-[(3,4-dimethylanilino)methyl]-2-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 4019800
3-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylaniline
CID 63333064
1-[4-[(3,4-dimethoxyphenyl)methylamino]phenyl]ethanone
CID 115576828
4-[(3-bromo-4-methylanilino)methyl]-2-methoxyphenol
CID 63333437
2-bromo-4-[(4-bromo-3-methylanilino)methyl]phenol
CID 60962378
N-[(3-methoxyphenyl)methyl]-3,4-dimethylaniline;oxalic acid
CID 17367859
2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile
CID 107275958
4-bromo-N-[(4-methoxy-3-methylphenyl)methyl]-3-nitroaniline
CID 79753179
3-bromo-4-fluoro-N-[(4-methoxy-3-methylphenyl)methyl]aniline
CID 104775863

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3,4-dimethoxyphenyl)methyl]-3-methylaniline;oxalic acid?
The IUPAC name of 4-bromo-N-[(3,4-dimethoxyphenyl)methyl]-3-methylaniline;oxalic acid (CID 17367764) is 4-bromo-N-[(3,4-dimethoxyphenyl)methyl]-3-methylaniline;oxalic acid.
What is the SMILES notation for 4-bromo-N-[(3,4-dimethoxyphenyl)methyl]-3-methylaniline;oxalic acid?
The canonical SMILES for 4-bromo-N-[(3,4-dimethoxyphenyl)methyl]-3-methylaniline;oxalic acid is COc1ccc(CNc2ccc(Br)c(C)c2)cc1OC.O=C(O)C(=O)O.
What is the InChIKey of 4-bromo-N-[(3,4-dimethoxyphenyl)methyl]-3-methylaniline;oxalic acid?
The InChIKey is IOHCFCGSAKALPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2.C2H2O4/c1-11-8-13(5-6-14(11)17)18-10-12-4-7-15(19-2)16(9-12)20-3;3-1(4)2(5)6/h4-9,18H,10H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 4-bromo-N-[(3,4-dimethoxyphenyl)methyl]-3-methylaniline;oxalic acid?
4-bromo-N-[(3,4-dimethoxyphenyl)methyl]-3-methylaniline;oxalic acid has a molecular weight of 426.26 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3,4-dimethoxyphenyl)methyl]-3-methylaniline;oxalic acid is sourced from PubChem (CID 17367764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).