2-[2-(3-hydroxypropylamino)phenyl]-2-methylpropanoic acid

C13H19NO3 — CID 82539740

IUPAC2-[2-(3-hydroxypropylamino)phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccccc1NCCCO
InChIInChI=1S/C13H19NO3/c1-13(2,12(16)17)10-6-3-4-7-11(10)14-8-5-9-15/h3-4,6-7,14-15H,5,8-9H2,1-2H3,(H,16,17)
InChIKeyGILOZHSNLITDOS-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.84
Rot. Bonds6

About 2-[2-(3-hydroxypropylamino)phenyl]-2-methylpropanoic acid

2-[2-(3-hydroxypropylamino)phenyl]-2-methylpropanoic acid (PubChem CID 82539740) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[2-(3-hydroxypropylamino)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-(3-hydroxypropylamino)phenyl]-2-methylpropanoic acid
PubChem CID82539740
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-[2-(3-hydroxypropylamino)phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccccc1NCCCO
InChIInChI=1S/C13H19NO3/c1-13(2,12(16)17)10-6-3-4-7-11(10)14-8-5-9-15/h3-4,6-7,14-15H,5,8-9H2,1-2H3,(H,16,17)
InChIKeyGILOZHSNLITDOS-UHFFFAOYSA-N
XLogP1.84
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.84
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-[2-[(2-methoxy-2-oxoethyl)amino]phenyl]-2-methylpropanoic acid
CID 82539674
2-[2-[(2-chlorophenyl)methylamino]phenyl]-2-methylpropanoic acid
CID 110452184
3-(2-methylanilino)propan-1-ol
CID 18005925
2-[2-[[4-(dimethylamino)phenyl]methylamino]phenyl]-2-methylpropanoic acid
CID 110452209
3-(2-tert-butylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104644544
4-[2-(trifluoromethyl)anilino]butanoic acid
CID 18071647
5-[2-(5-hydroxypentylamino)anilino]pentan-1-ol
CID 165350008
2-[2-[(3,4-dimethoxyphenyl)methylamino]phenyl]-2-methylpropanoic acid
CID 110452270
2-tert-butyl-N-(3-phenylpropyl)aniline
CID 39366741
N-(3-hydroxypropyl)-2-(propylamino)benzamide
CID 55178627
3-anilinopropan-1-ol;phosphoric acid
CID 66984453
2,2-dimethyl-3-[2-(trifluoromethyl)anilino]propanoic acid
CID 79629024

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxypropylamino)phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[2-(3-hydroxypropylamino)phenyl]-2-methylpropanoic acid (CID 82539740) is 2-[2-(3-hydroxypropylamino)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-(3-hydroxypropylamino)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-(3-hydroxypropylamino)phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccccc1NCCCO.
What is the InChIKey of 2-[2-(3-hydroxypropylamino)phenyl]-2-methylpropanoic acid?
The InChIKey is GILOZHSNLITDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-13(2,12(16)17)10-6-3-4-7-11(10)14-8-5-9-15/h3-4,6-7,14-15H,5,8-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-(3-hydroxypropylamino)phenyl]-2-methylpropanoic acid?
2-[2-(3-hydroxypropylamino)phenyl]-2-methylpropanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxypropylamino)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 82539740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).