2-[N-[1-(4-hydroxyphenyl)propan-2-yl]anilino]acetic acid

C17H19NO3 — CID 115496177

IUPAC2-[N-[1-(4-hydroxyphenyl)propan-2-yl]anilino]acetic acid
SMILESCC(Cc1ccc(O)cc1)N(CC(=O)O)c1ccccc1
InChIInChI=1S/C17H19NO3/c1-13(11-14-7-9-16(19)10-8-14)18(12-17(20)21)15-5-3-2-4-6-15/h2-10,13,19H,11-12H2,1H3,(H,20,21)
InChIKeyKTHJFAGRSQWYAA-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.91
Rot. Bonds6

About 2-[N-[1-(4-hydroxyphenyl)propan-2-yl]anilino]acetic acid

2-[N-[1-(4-hydroxyphenyl)propan-2-yl]anilino]acetic acid (PubChem CID 115496177) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-[N-[1-(4-hydroxyphenyl)propan-2-yl]anilino]acetic acid.

Molecular Properties

Compound Name2-[N-[1-(4-hydroxyphenyl)propan-2-yl]anilino]acetic acid
PubChem CID115496177
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name2-[N-[1-(4-hydroxyphenyl)propan-2-yl]anilino]acetic acid
SMILESCC(Cc1ccc(O)cc1)N(CC(=O)O)c1ccccc1
InChIInChI=1S/C17H19NO3/c1-13(11-14-7-9-16(19)10-8-14)18(12-17(20)21)15-5-3-2-4-6-15/h2-10,13,19H,11-12H2,1H3,(H,20,21)
InChIKeyKTHJFAGRSQWYAA-UHFFFAOYSA-N
XLogP2.91
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Ortho-hydroxycarfentanil
CID 155559194
Npiperidino-Desphenethyl Npiperidino-(4-Hydroxyphenylethyl) Carfentanil
CID 155564874
2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-N-methylanilino]acetic acid
CID 10666106
2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetic acid
CID 10672048
2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]-2-methylpropanoic acid
CID 10690668
2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetic acid
CID 11791723
4-[(E)-2-(4-Dimethylamino-phenyl)-vinyl]-phenol
CID 21299300
2-[Benzyl(butyl)amino]phenol
CID 52933283
2-[N-benzyl-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetic acid
CID 11797099
2-[N-(carboxymethyl)-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetic acid
CID 44281611
(R)-2-[(S)-3-(4-Hydroxy-phenyl)-1-((S)-3-methyl-1-phenylcarbamoyl-butylcarbamoyl)-propylamino]-propionic acid
CID 44460370
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(4-hydroxyphenyl)penta-1,4-dien-3-one
CID 52936698

Frequently Asked Questions

What is the IUPAC name of 2-[N-[1-(4-hydroxyphenyl)propan-2-yl]anilino]acetic acid?
The IUPAC name of 2-[N-[1-(4-hydroxyphenyl)propan-2-yl]anilino]acetic acid (CID 115496177) is 2-[N-[1-(4-hydroxyphenyl)propan-2-yl]anilino]acetic acid.
What is the SMILES notation for 2-[N-[1-(4-hydroxyphenyl)propan-2-yl]anilino]acetic acid?
The canonical SMILES for 2-[N-[1-(4-hydroxyphenyl)propan-2-yl]anilino]acetic acid is CC(Cc1ccc(O)cc1)N(CC(=O)O)c1ccccc1.
What is the InChIKey of 2-[N-[1-(4-hydroxyphenyl)propan-2-yl]anilino]acetic acid?
The InChIKey is KTHJFAGRSQWYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-13(11-14-7-9-16(19)10-8-14)18(12-17(20)21)15-5-3-2-4-6-15/h2-10,13,19H,11-12H2,1H3,(H,20,21).
What are the key properties of 2-[N-[1-(4-hydroxyphenyl)propan-2-yl]anilino]acetic acid?
2-[N-[1-(4-hydroxyphenyl)propan-2-yl]anilino]acetic acid has a molecular weight of 285.34 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[1-(4-hydroxyphenyl)propan-2-yl]anilino]acetic acid is sourced from PubChem (CID 115496177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).