3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid

C13H19NO3 — CID 60886015

IUPAC3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid
SMILESCc1ccc(N(CCC(=O)O)CC(C)O)cc1
InChIInChI=1S/C13H19NO3/c1-10-3-5-12(6-4-10)14(9-11(2)15)8-7-13(16)17/h3-6,11,15H,7-9H2,1-2H3,(H,16,17)
InChIKeyFSOBGAMZHRIZRZ-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.66
Rot. Bonds6

About 3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid

3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid (PubChem CID 60886015) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid
PubChem CID60886015
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid
SMILESCc1ccc(N(CCC(=O)O)CC(C)O)cc1
InChIInChI=1S/C13H19NO3/c1-10-3-5-12(6-4-10)14(9-11(2)15)8-7-13(16)17/h3-6,11,15H,7-9H2,1-2H3,(H,16,17)
InChIKeyFSOBGAMZHRIZRZ-UHFFFAOYSA-N
XLogP1.66
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-(N-(3-amino-2-methyl-3-oxopropyl)-4-methylanilino)propanoic acid
CID 54925476
3-(N-[2-hydroxypropyl(methyl)carbamoyl]-4-methylanilino)propanoic acid
CID 62338364
3-[N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 60838887
3-(4-methyl-N-prop-2-ynylanilino)propanoic acid
CID 60840079
3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid
CID 60839394
3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid
CID 54925474
3-(4-methyl-N-[methyl(2-methylpropyl)carbamoyl]anilino)propanoic acid
CID 61196438
3-[N-(2-bromoprop-2-enyl)-4-methylanilino]propanoic acid
CID 60872837
3-[4-ethyl-N-(2-methylpropyl)anilino]propanoic acid
CID 82319275
3-(N-(1-amino-1-oxopropan-2-yl)-4-methylanilino)propanoic acid
CID 60838715
3-(N-[butan-2-yl(methyl)carbamoyl]-4-methylanilino)propanoic acid
CID 61196799
2-(N-[3-(dimethylamino)-3-oxopropyl]-4-methylanilino)acetic acid
CID 54879046

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid?
The IUPAC name of 3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid (CID 60886015) is 3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid.
What is the SMILES notation for 3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid?
The canonical SMILES for 3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid is Cc1ccc(N(CCC(=O)O)CC(C)O)cc1.
What is the InChIKey of 3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid?
The InChIKey is FSOBGAMZHRIZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10-3-5-12(6-4-10)14(9-11(2)15)8-7-13(16)17/h3-6,11,15H,7-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid?
3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid is sourced from PubChem (CID 60886015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).