4-[[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]methyl]benzoic acid

C19H22FNO3 — CID 122036126

IUPAC4-[[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]methyl]benzoic acid
SMILESCOc1ccc(CC(C)CNCc2ccc(C(=O)O)cc2)cc1F
InChIInChI=1S/C19H22FNO3/c1-13(9-15-5-8-18(24-2)17(20)10-15)11-21-12-14-3-6-16(7-4-14)19(22)23/h3-8,10,13,21H,9,11-12H2,1-2H3,(H,22,23)
InChIKeyAHWWYZIWIABXTH-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.50
Rot. Bonds8

About 4-[[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]methyl]benzoic acid

4-[[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]methyl]benzoic acid (PubChem CID 122036126) has the molecular formula C19H22FNO3 and a molecular weight of 331.39 g/mol. Its IUPAC name is 4-[[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]methyl]benzoic acid
PubChem CID122036126
Molecular FormulaC19H22FNO3
Molecular Weight331.39 g/mol
Exact Mass331.16
IUPAC Name4-[[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]methyl]benzoic acid
SMILESCOc1ccc(CC(C)CNCc2ccc(C(=O)O)cc2)cc1F
InChIInChI=1S/C19H22FNO3/c1-13(9-15-5-8-18(24-2)17(20)10-15)11-21-12-14-3-6-16(7-4-14)19(22)23/h3-8,10,13,21H,9,11-12H2,1-2H3,(H,22,23)
InChIKeyAHWWYZIWIABXTH-UHFFFAOYSA-N
XLogP3.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]-3-methylbutanoic acid
CID 115250315
4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid
CID 115220712
2-fluoro-1-methoxy-4-[(2R)-2-methylpentyl]benzene
CID 59468307
4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid
CID 3713118
N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405486
3-(butan-2-ylamino)-4-(3-fluoro-4-methoxyphenyl)butanoic acid
CID 82351137
3-[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-methylamino]-2-methylpropanoic acid
CID 122047157
2-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 61130269
methyl 4-[[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]methyl]benzoate
CID 18200158
4-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]benzoic acid
CID 4723343
4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzoic acid
CID 162755933
6-[(3-fluoro-4-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287200

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]methyl]benzoic acid (CID 122036126) is 4-[[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]methyl]benzoic acid is COc1ccc(CC(C)CNCc2ccc(C(=O)O)cc2)cc1F.
What is the InChIKey of 4-[[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]methyl]benzoic acid?
The InChIKey is AHWWYZIWIABXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO3/c1-13(9-15-5-8-18(24-2)17(20)10-15)11-21-12-14-3-6-16(7-4-14)19(22)23/h3-8,10,13,21H,9,11-12H2,1-2H3,(H,22,23).
What are the key properties of 4-[[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]methyl]benzoic acid?
4-[[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]methyl]benzoic acid has a molecular weight of 331.39 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122036126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).