4-[[[1-(3-fluorophenyl)-4-methoxybutan-2-yl]amino]methyl]benzoic acid

C19H22FNO3 — CID 122036161

IUPAC4-[[[1-(3-fluorophenyl)-4-methoxybutan-2-yl]amino]methyl]benzoic acid
SMILESCOCCC(Cc1cccc(F)c1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H22FNO3/c1-24-10-9-18(12-15-3-2-4-17(20)11-15)21-13-14-5-7-16(8-6-14)19(22)23/h2-8,11,18,21H,9-10,12-13H2,1H3,(H,22,23)
InChIKeyOWFWELVSJSPPDN-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.26
Rot. Bonds9

About 4-[[[1-(3-fluorophenyl)-4-methoxybutan-2-yl]amino]methyl]benzoic acid

4-[[[1-(3-fluorophenyl)-4-methoxybutan-2-yl]amino]methyl]benzoic acid (PubChem CID 122036161) has the molecular formula C19H22FNO3 and a molecular weight of 331.39 g/mol. Its IUPAC name is 4-[[[1-(3-fluorophenyl)-4-methoxybutan-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-(3-fluorophenyl)-4-methoxybutan-2-yl]amino]methyl]benzoic acid
PubChem CID122036161
Molecular FormulaC19H22FNO3
Molecular Weight331.39 g/mol
Exact Mass331.16
IUPAC Name4-[[[1-(3-fluorophenyl)-4-methoxybutan-2-yl]amino]methyl]benzoic acid
SMILESCOCCC(Cc1cccc(F)c1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H22FNO3/c1-24-10-9-18(12-15-3-2-4-17(20)11-15)21-13-14-5-7-16(8-6-14)19(22)23/h2-8,11,18,21H,9-10,12-13H2,1H3,(H,22,23)
InChIKeyOWFWELVSJSPPDN-UHFFFAOYSA-N
XLogP3.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]benzoic acid
CID 119165629
1-(3-fluorophenyl)-4-methoxybutan-2-ol
CID 61412399
4-[[[1-(3-fluorophenyl)propan-2-yl-methylcarbamoyl]amino]methyl]benzoic acid
CID 122019912
3-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]benzoic acid
CID 106191012
4-[1-(3-fluorophenyl)propan-2-ylamino]benzoic acid
CID 114828452
4-[[(1-methoxy-4-methylpentan-2-yl)amino]methyl]benzoic acid
CID 122036106
4-[(pentan-3-ylamino)methyl]benzoic acid
CID 62216407
4-[[[cyano-(3-fluorophenyl)methyl]amino]methyl]benzoic acid
CID 84817668
N-tert-butyl-2-[(3-fluorophenyl)methyl]-4-methoxybutan-1-amine
CID 62515251
4-[[[1-hydroxy-3-(2-methylphenyl)propan-2-yl]amino]methyl]benzoic acid
CID 122033305
3-[(1-methoxyhexan-2-ylamino)methyl]benzoic acid
CID 122031553
4-[[[1-[(3-fluorophenyl)methyl]cyclobutyl]amino]methyl]benzoic acid
CID 122033086

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(3-fluorophenyl)-4-methoxybutan-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-(3-fluorophenyl)-4-methoxybutan-2-yl]amino]methyl]benzoic acid (CID 122036161) is 4-[[[1-(3-fluorophenyl)-4-methoxybutan-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-(3-fluorophenyl)-4-methoxybutan-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-(3-fluorophenyl)-4-methoxybutan-2-yl]amino]methyl]benzoic acid is COCCC(Cc1cccc(F)c1)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[1-(3-fluorophenyl)-4-methoxybutan-2-yl]amino]methyl]benzoic acid?
The InChIKey is OWFWELVSJSPPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO3/c1-24-10-9-18(12-15-3-2-4-17(20)11-15)21-13-14-5-7-16(8-6-14)19(22)23/h2-8,11,18,21H,9-10,12-13H2,1H3,(H,22,23).
What are the key properties of 4-[[[1-(3-fluorophenyl)-4-methoxybutan-2-yl]amino]methyl]benzoic acid?
4-[[[1-(3-fluorophenyl)-4-methoxybutan-2-yl]amino]methyl]benzoic acid has a molecular weight of 331.39 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(3-fluorophenyl)-4-methoxybutan-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 122036161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).