3-[4-[(4-hydroxyphenyl)methylamino]phenyl]propanoic acid

C16H17NO3 — CID 24825503

IUPAC3-[4-[(4-hydroxyphenyl)methylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2ccc(O)cc2)cc1
InChIInChI=1S/C16H17NO3/c18-15-8-3-13(4-9-15)11-17-14-6-1-12(2-7-14)5-10-16(19)20/h1-4,6-9,17-18H,5,10-11H2,(H,19,20)
InChIKeyYYPGKBWKSKEGMT-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.02
Rot. Bonds6

About 3-[4-[(4-hydroxyphenyl)methylamino]phenyl]propanoic acid

3-[4-[(4-hydroxyphenyl)methylamino]phenyl]propanoic acid (PubChem CID 24825503) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-[4-[(4-hydroxyphenyl)methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-hydroxyphenyl)methylamino]phenyl]propanoic acid
PubChem CID24825503
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name3-[4-[(4-hydroxyphenyl)methylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2ccc(O)cc2)cc1
InChIInChI=1S/C16H17NO3/c18-15-8-3-13(4-9-15)11-17-14-6-1-12(2-7-14)5-10-16(19)20/h1-4,6-9,17-18H,5,10-11H2,(H,19,20)
InChIKeyYYPGKBWKSKEGMT-UHFFFAOYSA-N
XLogP3.02
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-hydroxyphenyl)methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(4-hydroxyphenyl)methylamino]phenyl]propanoic acid (CID 24825503) is 3-[4-[(4-hydroxyphenyl)methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-hydroxyphenyl)methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(4-hydroxyphenyl)methylamino]phenyl]propanoic acid is O=C(O)CCc1ccc(NCc2ccc(O)cc2)cc1.
What is the InChIKey of 3-[4-[(4-hydroxyphenyl)methylamino]phenyl]propanoic acid?
The InChIKey is YYPGKBWKSKEGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c18-15-8-3-13(4-9-15)11-17-14-6-1-12(2-7-14)5-10-16(19)20/h1-4,6-9,17-18H,5,10-11H2,(H,19,20).
What are the key properties of 3-[4-[(4-hydroxyphenyl)methylamino]phenyl]propanoic acid?
3-[4-[(4-hydroxyphenyl)methylamino]phenyl]propanoic acid has a molecular weight of 271.32 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-hydroxyphenyl)methylamino]phenyl]propanoic acid is sourced from PubChem (CID 24825503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).