2-[4-[3-(1-hydroxypropan-2-ylamino)propoxy]phenyl]propanoic acid

C15H23NO4 — CID 67895502

IUPAC2-[4-[3-(1-hydroxypropan-2-ylamino)propoxy]phenyl]propanoic acid
SMILESCC(CO)NCCCOc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C15H23NO4/c1-11(10-17)16-8-3-9-20-14-6-4-13(5-7-14)12(2)15(18)19/h4-7,11-12,16-17H,3,8-10H2,1-2H3,(H,18,19)
InChIKeyQNFOKGOOTBIWJV-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.61
Rot. Bonds9

About 2-[4-[3-(1-hydroxypropan-2-ylamino)propoxy]phenyl]propanoic acid

2-[4-[3-(1-hydroxypropan-2-ylamino)propoxy]phenyl]propanoic acid (PubChem CID 67895502) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 2-[4-[3-(1-hydroxypropan-2-ylamino)propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[3-(1-hydroxypropan-2-ylamino)propoxy]phenyl]propanoic acid
PubChem CID67895502
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name2-[4-[3-(1-hydroxypropan-2-ylamino)propoxy]phenyl]propanoic acid
SMILESCC(CO)NCCCOc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C15H23NO4/c1-11(10-17)16-8-3-9-20-14-6-4-13(5-7-14)12(2)15(18)19/h4-7,11-12,16-17H,3,8-10H2,1-2H3,(H,18,19)
InChIKeyQNFOKGOOTBIWJV-UHFFFAOYSA-N
XLogP1.61
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-methoxyethoxy)phenyl]propanoic acid
CID 112512140
2-[4-(methoxymethoxy)phenyl]propanoic acid
CID 117046311
(2S)-N-[3-[4-[(2R)-butan-2-yl]phenoxy]propyl]butan-2-amine
CID 2182699
2-[4-(2-cyclopentylethoxy)phenyl]propanoic acid
CID 143002013
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
(2R)-2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethoxy]phenyl]propanoic acid
CID 67790270
4-methyl-N-(3-phenoxypropyl)pentan-2-amine
CID 62380766
1-chloro-N-(3-phenoxypropyl)propan-2-amine
CID 65026073
2-hydroxy-N-[2-(4-propan-2-ylphenoxy)ethyl]acetamide
CID 94687173
methyl 2-(4-pentoxyphenyl)propanoate
CID 69403046
(2S)-2-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid
CID 83194296
(2R)-2-[[(3R)-3-hydroxy-3-(4-propoxyphenyl)propyl]amino]propanoic acid
CID 40643732

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1-hydroxypropan-2-ylamino)propoxy]phenyl]propanoic acid?
The IUPAC name of 2-[4-[3-(1-hydroxypropan-2-ylamino)propoxy]phenyl]propanoic acid (CID 67895502) is 2-[4-[3-(1-hydroxypropan-2-ylamino)propoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[3-(1-hydroxypropan-2-ylamino)propoxy]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[3-(1-hydroxypropan-2-ylamino)propoxy]phenyl]propanoic acid is CC(CO)NCCCOc1ccc(C(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[3-(1-hydroxypropan-2-ylamino)propoxy]phenyl]propanoic acid?
The InChIKey is QNFOKGOOTBIWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-11(10-17)16-8-3-9-20-14-6-4-13(5-7-14)12(2)15(18)19/h4-7,11-12,16-17H,3,8-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-[3-(1-hydroxypropan-2-ylamino)propoxy]phenyl]propanoic acid?
2-[4-[3-(1-hydroxypropan-2-ylamino)propoxy]phenyl]propanoic acid has a molecular weight of 281.35 g/mol, XLogP of 1.61, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1-hydroxypropan-2-ylamino)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 67895502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).