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

C18H20BrNO7 — CID 171154855

IUPAC4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]aniline;oxalic acid
SMILESCOc1ccc(CNc2ccc(Br)cc2)c(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C16H18BrNO3.C2H2O4/c1-19-14-9-4-11(15(20-2)16(14)21-3)10-18-13-7-5-12(17)6-8-13;3-1(4)2(5)6/h4-9,18H,10H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyYDJFAGMDYKBQKU-UHFFFAOYSA-N
MW442.26 g/mol
LogP3.24
Rot. Bonds6

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

4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]aniline;oxalic acid (PubChem CID 171154855) has the molecular formula C18H20BrNO7 and a molecular weight of 442.26 g/mol. Its IUPAC name is 4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]aniline;oxalic acid.

Molecular Properties

Compound Name4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]aniline;oxalic acid
PubChem CID171154855
Molecular FormulaC18H20BrNO7
Molecular Weight442.26 g/mol
Exact Mass441.04
IUPAC Name4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]aniline;oxalic acid
SMILESCOc1ccc(CNc2ccc(Br)cc2)c(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C16H18BrNO3.C2H2O4/c1-19-14-9-4-11(15(20-2)16(14)21-3)10-18-13-7-5-12(17)6-8-13;3-1(4)2(5)6/h4-9,18H,10H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyYDJFAGMDYKBQKU-UHFFFAOYSA-N
XLogP3.24
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.26
LogP ≤ 53.24
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

N-[(2,3,4-trimethoxyphenyl)methyl]aniline
CID 3351558
4-bromo-N-[(5-bromo-2,4-dimethoxyphenyl)methyl]aniline;oxalic acid
CID 17367909
1-(4-bromophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 100666392
3,5-dimethyl-N-[(2,3,4-trimethoxyphenyl)methyl]aniline
CID 775203
N-[(2,4-dimethoxy-3-methylphenyl)methyl]-3,4-dimethylaniline;oxalic acid
CID 172885008
4-bromo-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid
CID 163326602
oxalic acid;1-phenyl-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 17052977
4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide
CID 94639528
5-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]pyridin-2-amine
CID 75372885
6-methoxy-N-[(2,3,4-trimethoxyphenyl)methyl]pyridin-3-amine
CID 78851492
N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
CID 18425632
N-[(3,5-dimethoxyphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine;oxalic acid
CID 146115791

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]aniline;oxalic acid?
The IUPAC name of 4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]aniline;oxalic acid (CID 171154855) is 4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]aniline;oxalic acid.
What is the SMILES notation for 4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]aniline;oxalic acid?
The canonical SMILES for 4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]aniline;oxalic acid is COc1ccc(CNc2ccc(Br)cc2)c(OC)c1OC.O=C(O)C(=O)O.
What is the InChIKey of 4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]aniline;oxalic acid?
The InChIKey is YDJFAGMDYKBQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3.C2H2O4/c1-19-14-9-4-11(15(20-2)16(14)21-3)10-18-13-7-5-12(17)6-8-13;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-[(2,3,4-trimethoxyphenyl)methyl]aniline;oxalic acid?
4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]aniline;oxalic acid has a molecular weight of 442.26 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]aniline;oxalic acid is sourced from PubChem (CID 171154855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).