3-(N-(2-hydroxy-3-methoxypropyl)anilino)propanoic acid

C13H19NO4 — CID 63930935

IUPAC3-(N-(2-hydroxy-3-methoxypropyl)anilino)propanoic acid
SMILESCOCC(O)CN(CCC(=O)O)c1ccccc1
InChIInChI=1S/C13H19NO4/c1-18-10-12(15)9-14(8-7-13(16)17)11-5-3-2-4-6-11/h2-6,12,15H,7-10H2,1H3,(H,16,17)
InChIKeyROBZXTWMSVAUQI-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.98
Rot. Bonds8

About 3-(N-(2-hydroxy-3-methoxypropyl)anilino)propanoic acid

3-(N-(2-hydroxy-3-methoxypropyl)anilino)propanoic acid (PubChem CID 63930935) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-(N-(2-hydroxy-3-methoxypropyl)anilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(2-hydroxy-3-methoxypropyl)anilino)propanoic acid
PubChem CID63930935
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-(N-(2-hydroxy-3-methoxypropyl)anilino)propanoic acid
SMILESCOCC(O)CN(CCC(=O)O)c1ccccc1
InChIInChI=1S/C13H19NO4/c1-18-10-12(15)9-14(8-7-13(16)17)11-5-3-2-4-6-11/h2-6,12,15H,7-10H2,1H3,(H,16,17)
InChIKeyROBZXTWMSVAUQI-UHFFFAOYSA-N
XLogP0.98
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-N-(2-hydroxy-3-methoxypropyl)anilino)acetic acid
CID 63928196
3-[N-(2-butoxyethyl)anilino]propanoic acid
CID 61483721
3-[N-[2-[(2-methylpropan-2-yl)oxy]ethyl]anilino]propanoic acid
CID 112590567
2-(N-(3-methoxy-3-oxopropyl)anilino)acetic acid
CID 71150881
2-[(2-hydroxy-3-methoxypropyl)-methylamino]-N-phenylacetamide
CID 62016324
3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid
CID 60886015
3-[N-(2,2-difluoroethyl)-3-methylanilino]propanoic acid
CID 154398395
4-[N-[3-(2-methoxyethoxy)propyl]anilino]butanoic acid
CID 103410825
3-(N-methoxyanilino)propanoic acid
CID 159444920
1-(N-butylanilino)butan-2-ol
CID 63102235
3-[N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 82319994
2-[(2-hydroxy-3-methoxypropyl)-methylamino]-N,2-diphenylacetamide
CID 111543934

Frequently Asked Questions

What is the IUPAC name of 3-(N-(2-hydroxy-3-methoxypropyl)anilino)propanoic acid?
The IUPAC name of 3-(N-(2-hydroxy-3-methoxypropyl)anilino)propanoic acid (CID 63930935) is 3-(N-(2-hydroxy-3-methoxypropyl)anilino)propanoic acid.
What is the SMILES notation for 3-(N-(2-hydroxy-3-methoxypropyl)anilino)propanoic acid?
The canonical SMILES for 3-(N-(2-hydroxy-3-methoxypropyl)anilino)propanoic acid is COCC(O)CN(CCC(=O)O)c1ccccc1.
What is the InChIKey of 3-(N-(2-hydroxy-3-methoxypropyl)anilino)propanoic acid?
The InChIKey is ROBZXTWMSVAUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-18-10-12(15)9-14(8-7-13(16)17)11-5-3-2-4-6-11/h2-6,12,15H,7-10H2,1H3,(H,16,17).
What are the key properties of 3-(N-(2-hydroxy-3-methoxypropyl)anilino)propanoic acid?
3-(N-(2-hydroxy-3-methoxypropyl)anilino)propanoic acid has a molecular weight of 253.30 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(2-hydroxy-3-methoxypropyl)anilino)propanoic acid is sourced from PubChem (CID 63930935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).