2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline;oxalic acid

C19H22BrNO7 — CID 17367543

IUPAC2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline;oxalic acid
SMILESCOc1cc(CNc2ccc(C)cc2Br)cc(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C17H20BrNO3.C2H2O4/c1-11-5-6-14(13(18)7-11)19-10-12-8-15(20-2)17(22-4)16(9-12)21-3;3-1(4)2(5)6/h5-9,19H,10H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyLYXJWSYEPUTZHV-UHFFFAOYSA-N
MW456.29 g/mol
LogP3.55
Rot. Bonds6

About 2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline;oxalic acid

2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline;oxalic acid (PubChem CID 17367543) has the molecular formula C19H22BrNO7 and a molecular weight of 456.29 g/mol. Its IUPAC name is 2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline;oxalic acid.

Molecular Properties

Compound Name2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline;oxalic acid
PubChem CID17367543
Molecular FormulaC19H22BrNO7
Molecular Weight456.29 g/mol
Exact Mass455.06
IUPAC Name2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline;oxalic acid
SMILESCOc1cc(CNc2ccc(C)cc2Br)cc(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C17H20BrNO3.C2H2O4/c1-11-5-6-14(13(18)7-11)19-10-12-8-15(20-2)17(22-4)16(9-12)21-3;3-1(4)2(5)6/h5-9,19H,10H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyLYXJWSYEPUTZHV-UHFFFAOYSA-N
XLogP3.55
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.29
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 1115726
2,4-dibromo-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]aniline
CID 43683217
2-chloro-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-methylaniline
CID 43772637
1-(2-bromo-4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 108866764
N-benzyl-2-bromo-4-methylaniline
CID 11242845
4-[(2-bromo-4-methylanilino)methyl]-2,6-dimethylphenol
CID 28932226
3-[(2-bromo-4-methylanilino)methyl]benzoic acid
CID 103231664
N-benzyl-2-methoxy-4-methylaniline
CID 54865649
N-(2-fluoro-4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 26522941
4-[(2-methoxy-4-methylanilino)methyl]-2,6-dimethylphenol
CID 60931109
2-methoxy-4-methyl-N-[(4-methylphenyl)methyl]aniline
CID 54865900
3,5-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 23880433

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline;oxalic acid?
The IUPAC name of 2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline;oxalic acid (CID 17367543) is 2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline;oxalic acid.
What is the SMILES notation for 2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline;oxalic acid?
The canonical SMILES for 2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline;oxalic acid is COc1cc(CNc2ccc(C)cc2Br)cc(OC)c1OC.O=C(O)C(=O)O.
What is the InChIKey of 2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline;oxalic acid?
The InChIKey is LYXJWSYEPUTZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO3.C2H2O4/c1-11-5-6-14(13(18)7-11)19-10-12-8-15(20-2)17(22-4)16(9-12)21-3;3-1(4)2(5)6/h5-9,19H,10H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline;oxalic acid?
2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline;oxalic acid has a molecular weight of 456.29 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline;oxalic acid is sourced from PubChem (CID 17367543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).