4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-methylbenzoic acid

C17H18BrNO3 — CID 17059589

IUPAC4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-methylbenzoic acid
SMILESCCOc1ccc(Br)cc1CNc1ccc(C(=O)O)cc1C
InChIInChI=1S/C17H18BrNO3/c1-3-22-16-7-5-14(18)9-13(16)10-19-15-6-4-12(17(20)21)8-11(15)2/h4-9,19H,3,10H2,1-2H3,(H,20,21)
InChIKeyRTIJWLWLFNWMLJ-UHFFFAOYSA-N
MW364.24 g/mol
LogP4.47
Rot. Bonds6

About 4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-methylbenzoic acid

4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-methylbenzoic acid (PubChem CID 17059589) has the molecular formula C17H18BrNO3 and a molecular weight of 364.24 g/mol. Its IUPAC name is 4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-methylbenzoic acid
PubChem CID17059589
Molecular FormulaC17H18BrNO3
Molecular Weight364.24 g/mol
Exact Mass363.05
IUPAC Name4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-methylbenzoic acid
SMILESCCOc1ccc(Br)cc1CNc1ccc(C(=O)O)cc1C
InChIInChI=1S/C17H18BrNO3/c1-3-22-16-7-5-14(18)9-13(16)10-19-15-6-4-12(17(20)21)8-11(15)2/h4-9,19H,3,10H2,1-2H3,(H,20,21)
InChIKeyRTIJWLWLFNWMLJ-UHFFFAOYSA-N
XLogP4.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 17059337
3-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylamino]-4-methoxybenzoic acid
CID 17058751
4-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbenzoic acid
CID 17059596
3-[(2-ethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059260
N-[(5-bromo-2-ethoxyphenyl)methyl]-2-ethylaniline
CID 126121511
3-amino-4-[(5-bromo-2-methylphenyl)methylamino]benzoic acid
CID 115127622
N-[(5-bromo-2-propoxyphenyl)methyl]-4-iodo-2-methylaniline
CID 43785187
4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid
CID 66540522
3-[(2-chloro-4,5-diethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 66541685
4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 43736169
N-[(5-bromo-2-methoxyphenyl)methyl]-2-ethoxyaniline
CID 43088137
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-methylbenzoic acid (CID 17059589) is 4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-methylbenzoic acid is CCOc1ccc(Br)cc1CNc1ccc(C(=O)O)cc1C.
What is the InChIKey of 4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-methylbenzoic acid?
The InChIKey is RTIJWLWLFNWMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3/c1-3-22-16-7-5-14(18)9-13(16)10-19-15-6-4-12(17(20)21)8-11(15)2/h4-9,19H,3,10H2,1-2H3,(H,20,21).
What are the key properties of 4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-methylbenzoic acid?
4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-methylbenzoic acid has a molecular weight of 364.24 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 17059589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).