4-[[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid

C19H22BrNO4 — CID 66535633

IUPAC4-[[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid
SMILESCCCOc1cc(Br)c(CNCc2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C19H22BrNO4/c1-3-8-25-18-10-16(20)15(9-17(18)24-2)12-21-11-13-4-6-14(7-5-13)19(22)23/h4-7,9-10,21H,3,8,11-12H2,1-2H3,(H,22,23)
InChIKeyOBHNSKAFRBDZFY-UHFFFAOYSA-N
MW408.29 g/mol
LogP4.23
Rot. Bonds9

About 4-[[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid

4-[[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid (PubChem CID 66535633) has the molecular formula C19H22BrNO4 and a molecular weight of 408.29 g/mol. Its IUPAC name is 4-[[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid
PubChem CID66535633
Molecular FormulaC19H22BrNO4
Molecular Weight408.29 g/mol
Exact Mass407.07
IUPAC Name4-[[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid
SMILESCCCOc1cc(Br)c(CNCc2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C19H22BrNO4/c1-3-8-25-18-10-16(20)15(9-17(18)24-2)12-21-11-13-4-6-14(7-5-13)19(22)23/h4-7,9-10,21H,3,8,11-12H2,1-2H3,(H,22,23)
InChIKeyOBHNSKAFRBDZFY-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-5-methoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[(2-bromo-4,5-diethoxyphenyl)methylamino]methyl]benzoic acid
CID 66533958
4-[[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid
CID 66534210
4-[[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid
CID 66532572
4-[[(3-ethoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid
CID 29227556
4-[[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 17295691
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 43220838
2-[5-bromo-4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66534489
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-pyridin-4-ylmethanamine
CID 66535683
N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 66538759
N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 66535562
4-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]benzoic acid
CID 4723343
N-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 66530787

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid (CID 66535633) is 4-[[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid is CCCOc1cc(Br)c(CNCc2ccc(C(=O)O)cc2)cc1OC.
What is the InChIKey of 4-[[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid?
The InChIKey is OBHNSKAFRBDZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO4/c1-3-8-25-18-10-16(20)15(9-17(18)24-2)12-21-11-13-4-6-14(7-5-13)19(22)23/h4-7,9-10,21H,3,8,11-12H2,1-2H3,(H,22,23).
What are the key properties of 4-[[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid?
4-[[(2-bromo-5-methoxy-4-propoxyphenyl)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-5-methoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 66535633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).