2-(hydroxymethyl)-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenol;oxalic acid

C15H23NO8 — CID 12681857

IUPAC2-(hydroxymethyl)-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenol;oxalic acid
SMILESCC(C)NCC(O)COc1ccc(O)c(CO)c1.O=C(O)C(=O)O
InChIInChI=1S/C13H21NO4.C2H2O4/c1-9(2)14-6-11(16)8-18-12-3-4-13(17)10(5-12)7-15;3-1(4)2(5)6/h3-5,9,11,14-17H,6-8H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyVXNPGEPMHGONJU-UHFFFAOYSA-N
MW345.35 g/mol
LogP-0.22
Rot. Bonds7

About 2-(hydroxymethyl)-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenol;oxalic acid

2-(hydroxymethyl)-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenol;oxalic acid (PubChem CID 12681857) has the molecular formula C15H23NO8 and a molecular weight of 345.35 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenol;oxalic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenol;oxalic acid
PubChem CID12681857
Molecular FormulaC15H23NO8
Molecular Weight345.35 g/mol
Exact Mass345.14
IUPAC Name2-(hydroxymethyl)-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenol;oxalic acid
SMILESCC(C)NCC(O)COc1ccc(O)c(CO)c1.O=C(O)C(=O)O
InChIInChI=1S/C13H21NO4.C2H2O4/c1-9(2)14-6-11(16)8-18-12-3-4-13(17)10(5-12)7-15;3-1(4)2(5)6/h3-5,9,11,14-17H,6-8H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyVXNPGEPMHGONJU-UHFFFAOYSA-N
XLogP-0.22
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.35
LogP ≤ 5-0.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-hydroxy-5-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 101042913
4-[(2S)-3-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol
CID 91460621
(2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 93481255
1-(4-chloro-3-ethylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 43247705
4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341
4-[(2S)-3-[[(2R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]propan-2-yl]amino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol
CID 57054399
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
CID 4883
4-[[4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl]benzoic acid
CID 54439100
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
1-(4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 16812220
1-[4-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 155667891

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenol;oxalic acid?
The IUPAC name of 2-(hydroxymethyl)-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenol;oxalic acid (CID 12681857) is 2-(hydroxymethyl)-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenol;oxalic acid.
What is the SMILES notation for 2-(hydroxymethyl)-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenol;oxalic acid?
The canonical SMILES for 2-(hydroxymethyl)-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenol;oxalic acid is CC(C)NCC(O)COc1ccc(O)c(CO)c1.O=C(O)C(=O)O.
What is the InChIKey of 2-(hydroxymethyl)-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenol;oxalic acid?
The InChIKey is VXNPGEPMHGONJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4.C2H2O4/c1-9(2)14-6-11(16)8-18-12-3-4-13(17)10(5-12)7-15;3-1(4)2(5)6/h3-5,9,11,14-17H,6-8H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2-(hydroxymethyl)-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenol;oxalic acid?
2-(hydroxymethyl)-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenol;oxalic acid has a molecular weight of 345.35 g/mol, XLogP of -0.22, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenol;oxalic acid is sourced from PubChem (CID 12681857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).