3-fluoro-4-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]benzoic acid

C15H22FNO4 — CID 63075070

IUPAC3-fluoro-4-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]benzoic acid
SMILESCOCCN(Cc1ccc(C(=O)O)cc1F)C(C)COC
InChIInChI=1S/C15H22FNO4/c1-11(10-21-3)17(6-7-20-2)9-13-5-4-12(15(18)19)8-14(13)16/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,18,19)
InChIKeySNNCQVGIDFRYLY-UHFFFAOYSA-N
MW299.34 g/mol
LogP2.01
Rot. Bonds9

About 3-fluoro-4-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]benzoic acid

3-fluoro-4-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]benzoic acid (PubChem CID 63075070) has the molecular formula C15H22FNO4 and a molecular weight of 299.34 g/mol. Its IUPAC name is 3-fluoro-4-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]benzoic acid
PubChem CID63075070
Molecular FormulaC15H22FNO4
Molecular Weight299.34 g/mol
Exact Mass299.15
IUPAC Name3-fluoro-4-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]benzoic acid
SMILESCOCCN(Cc1ccc(C(=O)O)cc1F)C(C)COC
InChIInChI=1S/C15H22FNO4/c1-11(10-21-3)17(6-7-20-2)9-13-5-4-12(15(18)19)8-14(13)16/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,18,19)
InChIKeySNNCQVGIDFRYLY-UHFFFAOYSA-N
XLogP2.01
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-4-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzoic acid
CID 63075063
3-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]benzoic acid
CID 63072987
4-fluoro-3-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzoic acid
CID 82965404
5-fluoro-2-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]benzoic acid
CID 63292652
4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid
CID 102669914
4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 55011380
3-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-4-methoxybenzoic acid
CID 62017479
3-fluoro-4-[[methyl(3-methylbutyl)amino]methyl]benzoic acid
CID 63074035
4-[(dimethylamino)methyl]-3-fluorobenzoic acid
CID 63068051
4-[butan-2-yl(2-methoxyethyl)amino]-3,5-difluorobenzoic acid
CID 63077205
4-amino-3-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzoic acid
CID 82785491
3-[(2-fluorophenyl)methyl-[(2S)-1-methoxypropan-2-yl]carbamoyl]benzoic acid
CID 126435798

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]benzoic acid (CID 63075070) is 3-fluoro-4-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]benzoic acid is COCCN(Cc1ccc(C(=O)O)cc1F)C(C)COC.
What is the InChIKey of 3-fluoro-4-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]benzoic acid?
The InChIKey is SNNCQVGIDFRYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO4/c1-11(10-21-3)17(6-7-20-2)9-13-5-4-12(15(18)19)8-14(13)16/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,18,19).
What are the key properties of 3-fluoro-4-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]benzoic acid?
3-fluoro-4-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]benzoic acid has a molecular weight of 299.34 g/mol, XLogP of 2.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 63075070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).