4-[2-[(3-hydroxy-2-phenylpropyl)amino]ethyl]phenol;oxalic acid

C19H23NO6 — CID 67928393

IUPAC4-[2-[(3-hydroxy-2-phenylpropyl)amino]ethyl]phenol;oxalic acid
SMILESO=C(O)C(=O)O.OCC(CNCCc1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C17H21NO2.C2H2O4/c19-13-16(15-4-2-1-3-5-15)12-18-11-10-14-6-8-17(20)9-7-14;3-1(4)2(5)6/h1-9,16,18-20H,10-13H2;(H,3,4)(H,5,6)
InChIKeyYQYDJASYUWGBAA-UHFFFAOYSA-N
MW361.39 g/mol
LogP1.46
Rot. Bonds7

About 4-[2-[(3-hydroxy-2-phenylpropyl)amino]ethyl]phenol;oxalic acid

4-[2-[(3-hydroxy-2-phenylpropyl)amino]ethyl]phenol;oxalic acid (PubChem CID 67928393) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is 4-[2-[(3-hydroxy-2-phenylpropyl)amino]ethyl]phenol;oxalic acid.

Molecular Properties

Compound Name4-[2-[(3-hydroxy-2-phenylpropyl)amino]ethyl]phenol;oxalic acid
PubChem CID67928393
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name4-[2-[(3-hydroxy-2-phenylpropyl)amino]ethyl]phenol;oxalic acid
SMILESO=C(O)C(=O)O.OCC(CNCCc1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C17H21NO2.C2H2O4/c19-13-16(15-4-2-1-3-5-15)12-18-11-10-14-6-8-17(20)9-7-14;3-1(4)2(5)6/h1-9,16,18-20H,10-13H2;(H,3,4)(H,5,6)
InChIKeyYQYDJASYUWGBAA-UHFFFAOYSA-N
XLogP1.46
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 51.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid
CID 12541330
2-amino-3-[2-(4-hydroxyphenyl)ethylamino]propanoic acid
CID 64583240
2-phenyl-3-(2-phenylethylamino)propanoic acid
CID 64564787
2-chloro-N-[2-(4-hydroxyphenyl)ethyl]-2-phenylacetamide
CID 61239080
3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol;oxalic acid
CID 67928371
1-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutan-2-one
CID 146238632
N-[2-(4-hydroxyphenyl)ethyl]-2-phenylbutanamide
CID 61018971
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenol;hydrochloride
CID 67873161
3-(2-methylpropylamino)-2-phenylpropan-1-ol
CID 115876691
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
CID 12541329
3-amino-N-[2-(4-hydroxyphenyl)ethyl]-2-phenylpropanamide
CID 62878017
4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]phenol
CID 14368658

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-hydroxy-2-phenylpropyl)amino]ethyl]phenol;oxalic acid?
The IUPAC name of 4-[2-[(3-hydroxy-2-phenylpropyl)amino]ethyl]phenol;oxalic acid (CID 67928393) is 4-[2-[(3-hydroxy-2-phenylpropyl)amino]ethyl]phenol;oxalic acid.
What is the SMILES notation for 4-[2-[(3-hydroxy-2-phenylpropyl)amino]ethyl]phenol;oxalic acid?
The canonical SMILES for 4-[2-[(3-hydroxy-2-phenylpropyl)amino]ethyl]phenol;oxalic acid is O=C(O)C(=O)O.OCC(CNCCc1ccc(O)cc1)c1ccccc1.
What is the InChIKey of 4-[2-[(3-hydroxy-2-phenylpropyl)amino]ethyl]phenol;oxalic acid?
The InChIKey is YQYDJASYUWGBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2.C2H2O4/c19-13-16(15-4-2-1-3-5-15)12-18-11-10-14-6-8-17(20)9-7-14;3-1(4)2(5)6/h1-9,16,18-20H,10-13H2;(H,3,4)(H,5,6).
What are the key properties of 4-[2-[(3-hydroxy-2-phenylpropyl)amino]ethyl]phenol;oxalic acid?
4-[2-[(3-hydroxy-2-phenylpropyl)amino]ethyl]phenol;oxalic acid has a molecular weight of 361.39 g/mol, XLogP of 1.46, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-hydroxy-2-phenylpropyl)amino]ethyl]phenol;oxalic acid is sourced from PubChem (CID 67928393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).