2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid

C13H19NO3 — CID 103238223

IUPAC2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNCCCO)cc1
InChIInChI=1S/C13H19NO3/c1-10(13(16)17)12-5-3-11(4-6-12)9-14-7-2-8-15/h3-6,10,14-15H,2,7-9H2,1H3,(H,16,17)
InChIKeyJLDIRCBCXOKMGM-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.35
Rot. Bonds7

About 2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid

2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid (PubChem CID 103238223) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid
PubChem CID103238223
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNCCCO)cc1
InChIInChI=1S/C13H19NO3/c1-10(13(16)17)12-5-3-11(4-6-12)9-14-7-2-8-15/h3-6,10,14-15H,2,7-9H2,1H3,(H,16,17)
InChIKeyJLDIRCBCXOKMGM-UHFFFAOYSA-N
XLogP1.35
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]propanoic acid
CID 103250367
2-[4-[(pent-3-ynylamino)methyl]phenyl]propanoic acid
CID 103266589
2-[4-[(2-carbamoyloxyethylamino)methyl]phenyl]propanoic acid
CID 103262203
2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234963
2-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234637
2-[4-[(prop-2-ynylamino)methyl]phenyl]propanoic acid
CID 103230587
2-[4-[(2-ethylbutylamino)methyl]phenyl]propanoic acid
CID 103267076
2-[4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenyl]propanoic acid
CID 103256025
2-[4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]phenyl]propanoic acid
CID 106350938
2-[4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]phenyl]propanoic acid
CID 114093868
2-[4-[(4-methylanilino)methyl]phenyl]propanoic acid
CID 103234862
2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]propanoic acid
CID 103265831

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid (CID 103238223) is 2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CNCCCO)cc1.
What is the InChIKey of 2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid?
The InChIKey is JLDIRCBCXOKMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10(13(16)17)12-5-3-11(4-6-12)9-14-7-2-8-15/h3-6,10,14-15H,2,7-9H2,1H3,(H,16,17).
What are the key properties of 2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid?
2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid is sourced from PubChem (CID 103238223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).