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

C19H23NO7 — CID 12541330

IUPAC4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid
SMILESO=C(O)C(=O)O.Oc1ccc(CCNCC(O)COc2ccccc2)cc1
InChIInChI=1S/C17H21NO3.C2H2O4/c19-15-8-6-14(7-9-15)10-11-18-12-16(20)13-21-17-4-2-1-3-5-17;3-1(4)2(5)6/h1-9,16,18-20H,10-13H2;(H,3,4)(H,5,6)
InChIKeyMXXLHIJKSNGFDV-UHFFFAOYSA-N
MW377.39 g/mol
LogP1.12
Rot. Bonds8

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

4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid (PubChem CID 12541330) has the molecular formula C19H23NO7 and a molecular weight of 377.39 g/mol. Its IUPAC name is 4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid.

Molecular Properties

Compound Name4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid
PubChem CID12541330
Molecular FormulaC19H23NO7
Molecular Weight377.39 g/mol
Exact Mass377.15
IUPAC Name4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid
SMILESO=C(O)C(=O)O.Oc1ccc(CCNCC(O)COc2ccccc2)cc1
InChIInChI=1S/C17H21NO3.C2H2O4/c19-15-8-6-14(7-9-15)10-11-18-12-16(20)13-21-17-4-2-1-3-5-17;3-1(4)2(5)6/h1-9,16,18-20H,10-13H2;(H,3,4)(H,5,6)
InChIKeyMXXLHIJKSNGFDV-UHFFFAOYSA-N
XLogP1.12
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 51.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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
CID 12541329
2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid
CID 15714008
[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]methyl-phenylphosphinic acid
CID 67683432
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
1-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-3-phenylurea;hydrochloride
CID 52949022
N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]-2-phenoxyacetamide;oxalic acid
CID 13030874
N-[4-[(2S)-2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]methanesulfonamide
CID 25107693
N-hexyl-2-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]acetamide
CID 23127035
(2R)-1-(3-ethylphenoxy)-3-(2-phenylethylamino)propan-2-ol
CID 2114693
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
2-[4-[2-[[(2S)-2-hydroxy-3-thiophen-3-yloxypropyl]amino]ethyl]phenoxy]acetic acid
CID 70366796
3-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl 2-phenoxyacetate
CID 67677147

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid?
The IUPAC name of 4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid (CID 12541330) is 4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid.
What is the SMILES notation for 4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid?
The canonical SMILES for 4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid is O=C(O)C(=O)O.Oc1ccc(CCNCC(O)COc2ccccc2)cc1.
What is the InChIKey of 4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid?
The InChIKey is MXXLHIJKSNGFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3.C2H2O4/c19-15-8-6-14(7-9-15)10-11-18-12-16(20)13-21-17-4-2-1-3-5-17;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-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid?
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid has a molecular weight of 377.39 g/mol, XLogP of 1.12, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid is sourced from PubChem (CID 12541330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).