4-[[(3-bromo-4-phenylmethoxyphenyl)methylamino]methyl]benzoic acid

C22H20BrNO3 — CID 17158211

IUPAC4-[[(3-bromo-4-phenylmethoxyphenyl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2ccc(OCc3ccccc3)c(Br)c2)cc1
InChIInChI=1S/C22H20BrNO3/c23-20-12-18(8-11-21(20)27-15-17-4-2-1-3-5-17)14-24-13-16-6-9-19(10-7-16)22(25)26/h1-12,24H,13-15H2,(H,25,26)
InChIKeyGWDYZWZGMYUOAP-UHFFFAOYSA-N
MW426.31 g/mol
LogP5.02
Rot. Bonds8

About 4-[[(3-bromo-4-phenylmethoxyphenyl)methylamino]methyl]benzoic acid

4-[[(3-bromo-4-phenylmethoxyphenyl)methylamino]methyl]benzoic acid (PubChem CID 17158211) has the molecular formula C22H20BrNO3 and a molecular weight of 426.31 g/mol. Its IUPAC name is 4-[[(3-bromo-4-phenylmethoxyphenyl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3-bromo-4-phenylmethoxyphenyl)methylamino]methyl]benzoic acid
PubChem CID17158211
Molecular FormulaC22H20BrNO3
Molecular Weight426.31 g/mol
Exact Mass425.06
IUPAC Name4-[[(3-bromo-4-phenylmethoxyphenyl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2ccc(OCc3ccccc3)c(Br)c2)cc1
InChIInChI=1S/C22H20BrNO3/c23-20-12-18(8-11-21(20)27-15-17-4-2-1-3-5-17)14-24-13-16-6-9-19(10-7-16)22(25)26/h1-12,24H,13-15H2,(H,25,26)
InChIKeyGWDYZWZGMYUOAP-UHFFFAOYSA-N
XLogP5.02
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.31
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine;hydrochloride
CID 17156869
2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]ethanol
CID 17157109
4-[(2,4-dibromophenoxy)methyl]benzoic acid
CID 43235934
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]hydroxylamine
CID 117493046
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
3-bromo-4-phenylmethoxybenzohydrazide
CID 54793170
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine
CID 17157671
3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid
CID 8706873
2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride
CID 17157143
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17157670
N'-[(3-bromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215801
4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17294879

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-bromo-4-phenylmethoxyphenyl)methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(3-bromo-4-phenylmethoxyphenyl)methylamino]methyl]benzoic acid (CID 17158211) is 4-[[(3-bromo-4-phenylmethoxyphenyl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3-bromo-4-phenylmethoxyphenyl)methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3-bromo-4-phenylmethoxyphenyl)methylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCc2ccc(OCc3ccccc3)c(Br)c2)cc1.
What is the InChIKey of 4-[[(3-bromo-4-phenylmethoxyphenyl)methylamino]methyl]benzoic acid?
The InChIKey is GWDYZWZGMYUOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO3/c23-20-12-18(8-11-21(20)27-15-17-4-2-1-3-5-17)14-24-13-16-6-9-19(10-7-16)22(25)26/h1-12,24H,13-15H2,(H,25,26).
What are the key properties of 4-[[(3-bromo-4-phenylmethoxyphenyl)methylamino]methyl]benzoic acid?
4-[[(3-bromo-4-phenylmethoxyphenyl)methylamino]methyl]benzoic acid has a molecular weight of 426.31 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-bromo-4-phenylmethoxyphenyl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 17158211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).