[2-[(2R)-2-aminopropoxy]-3-methylphenyl]methanol;oxalic acid

C13H19NO6 — CID 171380777

IUPAC[2-[(2R)-2-aminopropoxy]-3-methylphenyl]methanol;oxalic acid
SMILESCc1cccc(CO)c1OC[C@@H](C)N.O=C(O)C(=O)O
InChIInChI=1S/C11H17NO2.C2H2O4/c1-8-4-3-5-10(6-13)11(8)14-7-9(2)12;3-1(4)2(5)6/h3-5,9,13H,6-7,12H2,1-2H3;(H,3,4)(H,5,6)/t9-;/m1./s1
InChIKeyVZVOJJXBPMAFQG-SBSPUUFOSA-N
MW285.30 g/mol
LogP0.37
Rot. Bonds4

About [2-[(2R)-2-aminopropoxy]-3-methylphenyl]methanol;oxalic acid

[2-[(2R)-2-aminopropoxy]-3-methylphenyl]methanol;oxalic acid (PubChem CID 171380777) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is [2-[(2R)-2-aminopropoxy]-3-methylphenyl]methanol;oxalic acid.

Molecular Properties

Compound Name[2-[(2R)-2-aminopropoxy]-3-methylphenyl]methanol;oxalic acid
PubChem CID171380777
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Name[2-[(2R)-2-aminopropoxy]-3-methylphenyl]methanol;oxalic acid
SMILESCc1cccc(CO)c1OC[C@@H](C)N.O=C(O)C(=O)O
InChIInChI=1S/C11H17NO2.C2H2O4/c1-8-4-3-5-10(6-13)11(8)14-7-9(2)12;3-1(4)2(5)6/h3-5,9,13H,6-7,12H2,1-2H3;(H,3,4)(H,5,6)/t9-;/m1./s1
InChIKeyVZVOJJXBPMAFQG-SBSPUUFOSA-N
XLogP0.37
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-3-[2-(hydroxymethyl)-6-methylphenoxy]propan-2-ol
CID 112612406
3-[2-(hydroxymethyl)-6-methylphenoxy]propane-1,2-diol
CID 112612371
3-[2-(2-aminopropyl)-6-methylphenoxy]-2-methylpropanamide
CID 112615431
2-[2-(hydroxymethyl)-6-methylphenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 112612258
3-[2-(hydroxymethyl)-6-methylphenoxy]butan-2-ol
CID 112612422
2-[2-(hydroxymethyl)-6-methylphenoxy]-N,N-dimethylacetamide
CID 112612351
1-[2-(aminomethyl)-6-methylphenoxy]propan-2-ol
CID 112607256
N-carbamoyl-2-[2-(hydroxymethyl)-6-methylphenoxy]propanamide
CID 112612470
2-acetamido-5-aminopentanoic acid;1-(2,6-dimethylphenoxy)propan-2-amine
CID 67982229
2-[2-(2-aminopropyl)-6-methylphenoxy]-1-pyrrolidin-1-ylethanone
CID 115958026
3-amino-N-[1-(2,6-dimethylphenoxy)-3,3-dimethylbutan-2-yl]butanamide
CID 119821276
(2-decoxy-3-methylphenyl)methanol
CID 115956202

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-2-aminopropoxy]-3-methylphenyl]methanol;oxalic acid?
The IUPAC name of [2-[(2R)-2-aminopropoxy]-3-methylphenyl]methanol;oxalic acid (CID 171380777) is [2-[(2R)-2-aminopropoxy]-3-methylphenyl]methanol;oxalic acid.
What is the SMILES notation for [2-[(2R)-2-aminopropoxy]-3-methylphenyl]methanol;oxalic acid?
The canonical SMILES for [2-[(2R)-2-aminopropoxy]-3-methylphenyl]methanol;oxalic acid is Cc1cccc(CO)c1OC[C@@H](C)N.O=C(O)C(=O)O.
What is the InChIKey of [2-[(2R)-2-aminopropoxy]-3-methylphenyl]methanol;oxalic acid?
The InChIKey is VZVOJJXBPMAFQG-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H17NO2.C2H2O4/c1-8-4-3-5-10(6-13)11(8)14-7-9(2)12;3-1(4)2(5)6/h3-5,9,13H,6-7,12H2,1-2H3;(H,3,4)(H,5,6)/t9-;/m1./s1.
What are the key properties of [2-[(2R)-2-aminopropoxy]-3-methylphenyl]methanol;oxalic acid?
[2-[(2R)-2-aminopropoxy]-3-methylphenyl]methanol;oxalic acid has a molecular weight of 285.30 g/mol, XLogP of 0.37, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-2-aminopropoxy]-3-methylphenyl]methanol;oxalic acid is sourced from PubChem (CID 171380777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).