3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid

C22H20FNO3 — CID 17059349

IUPAC3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
SMILESCc1c(NCc2cccc(OCc3ccc(F)cc3)c2)cccc1C(=O)O
InChIInChI=1S/C22H20FNO3/c1-15-20(22(25)26)6-3-7-21(15)24-13-17-4-2-5-19(12-17)27-14-16-8-10-18(23)11-9-16/h2-12,24H,13-14H2,1H3,(H,25,26)
InChIKeyCWLBPOVGZYADOU-UHFFFAOYSA-N
MW365.40 g/mol
LogP5.02
Rot. Bonds7

About 3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid

3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid (PubChem CID 17059349) has the molecular formula C22H20FNO3 and a molecular weight of 365.40 g/mol. Its IUPAC name is 3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
PubChem CID17059349
Molecular FormulaC22H20FNO3
Molecular Weight365.40 g/mol
Exact Mass365.14
IUPAC Name3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
SMILESCc1c(NCc2cccc(OCc3ccc(F)cc3)c2)cccc1C(=O)O
InChIInChI=1S/C22H20FNO3/c1-15-20(22(25)26)6-3-7-21(15)24-13-17-4-2-5-19(12-17)27-14-16-8-10-18(23)11-9-16/h2-12,24H,13-14H2,1H3,(H,25,26)
InChIKeyCWLBPOVGZYADOU-UHFFFAOYSA-N
XLogP5.02
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.40
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-fluorophenyl)methylamino]-2-methylbenzoic acid
CID 17058960
3-[(3-methoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059607
3-[(3,5-difluorophenyl)methylamino]-2-methylbenzoic acid
CID 106528386
2-[(3-ethoxyphenyl)methylamino]benzoic acid
CID 60874267
3-[[3-(difluoromethyl)phenyl]methylamino]-2-methylbenzoic acid
CID 115526266
3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-2-methylbenzoic acid
CID 17058241
3-chloro-2-methyl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126127986
3-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylbenzoic acid
CID 17059795
4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 17059288
3-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059903
2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol
CID 4715475
3-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059056

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid (CID 17059349) is 3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid is Cc1c(NCc2cccc(OCc3ccc(F)cc3)c2)cccc1C(=O)O.
What is the InChIKey of 3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid?
The InChIKey is CWLBPOVGZYADOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO3/c1-15-20(22(25)26)6-3-7-21(15)24-13-17-4-2-5-19(12-17)27-14-16-8-10-18(23)11-9-16/h2-12,24H,13-14H2,1H3,(H,25,26).
What are the key properties of 3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid?
3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid has a molecular weight of 365.40 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid is sourced from PubChem (CID 17059349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).