4-[[(2-bromo-4,5-diethoxyphenyl)methylamino]methyl]benzoic acid

C19H22BrNO4 — CID 66533958

IUPAC4-[[(2-bromo-4,5-diethoxyphenyl)methylamino]methyl]benzoic acid
SMILESCCOc1cc(Br)c(CNCc2ccc(C(=O)O)cc2)cc1OCC
InChIInChI=1S/C19H22BrNO4/c1-3-24-17-9-15(16(20)10-18(17)25-4-2)12-21-11-13-5-7-14(8-6-13)19(22)23/h5-10,21H,3-4,11-12H2,1-2H3,(H,22,23)
InChIKeyZLSWVSYKWVNMBQ-UHFFFAOYSA-N
MW408.29 g/mol
LogP4.23
Rot. Bonds9

About 4-[[(2-bromo-4,5-diethoxyphenyl)methylamino]methyl]benzoic acid

4-[[(2-bromo-4,5-diethoxyphenyl)methylamino]methyl]benzoic acid (PubChem CID 66533958) has the molecular formula C19H22BrNO4 and a molecular weight of 408.29 g/mol. Its IUPAC name is 4-[[(2-bromo-4,5-diethoxyphenyl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2-bromo-4,5-diethoxyphenyl)methylamino]methyl]benzoic acid
PubChem CID66533958
Molecular FormulaC19H22BrNO4
Molecular Weight408.29 g/mol
Exact Mass407.07
IUPAC Name4-[[(2-bromo-4,5-diethoxyphenyl)methylamino]methyl]benzoic acid
SMILESCCOc1cc(Br)c(CNCc2ccc(C(=O)O)cc2)cc1OCC
InChIInChI=1S/C19H22BrNO4/c1-3-24-17-9-15(16(20)10-18(17)25-4-2)12-21-11-13-5-7-14(8-6-13)19(22)23/h5-10,21H,3-4,11-12H2,1-2H3,(H,22,23)
InChIKeyZLSWVSYKWVNMBQ-UHFFFAOYSA-N
XLogP4.23
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(2-bromo-4,5-diethoxyphenyl)methylamino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid
CID 66532572
4-[[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid
CID 66535633
4-[[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid
CID 66534210
4-[[(3-ethoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid
CID 29227556
4-[[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid
CID 66531122
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-phenylmethanamine
CID 66533939
4-[[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 17295691
methyl 4-[[[2-(2-bromo-4,5-diethoxyphenyl)acetyl]amino]methyl]benzoate
CID 55386442
4-[[(4-ethoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458588
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-pyridin-4-ylmethanamine
CID 66535683
4-[[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid
CID 4720564
3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 66542047

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-bromo-4,5-diethoxyphenyl)methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(2-bromo-4,5-diethoxyphenyl)methylamino]methyl]benzoic acid (CID 66533958) is 4-[[(2-bromo-4,5-diethoxyphenyl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2-bromo-4,5-diethoxyphenyl)methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2-bromo-4,5-diethoxyphenyl)methylamino]methyl]benzoic acid is CCOc1cc(Br)c(CNCc2ccc(C(=O)O)cc2)cc1OCC.
What is the InChIKey of 4-[[(2-bromo-4,5-diethoxyphenyl)methylamino]methyl]benzoic acid?
The InChIKey is ZLSWVSYKWVNMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO4/c1-3-24-17-9-15(16(20)10-18(17)25-4-2)12-21-11-13-5-7-14(8-6-13)19(22)23/h5-10,21H,3-4,11-12H2,1-2H3,(H,22,23).
What are the key properties of 4-[[(2-bromo-4,5-diethoxyphenyl)methylamino]methyl]benzoic acid?
4-[[(2-bromo-4,5-diethoxyphenyl)methylamino]methyl]benzoic acid has a molecular weight of 408.29 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-bromo-4,5-diethoxyphenyl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 66533958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).