1-amino-3-phenylmethoxypropan-2-ol;oxalic acid

C12H17NO6 — CID 46735900

IUPAC1-amino-3-phenylmethoxypropan-2-ol;oxalic acid
SMILESNCC(O)COCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C10H15NO2.C2H2O4/c11-6-10(12)8-13-7-9-4-2-1-3-5-9;3-1(4)2(5)6/h1-5,10,12H,6-8,11H2;(H,3,4)(H,5,6)
InChIKeyVMYJENYXURSTEP-UHFFFAOYSA-N
MW271.27 g/mol
LogP-0.32
Rot. Bonds5

About 1-amino-3-phenylmethoxypropan-2-ol;oxalic acid

1-amino-3-phenylmethoxypropan-2-ol;oxalic acid (PubChem CID 46735900) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is 1-amino-3-phenylmethoxypropan-2-ol;oxalic acid.

Molecular Properties

Compound Name1-amino-3-phenylmethoxypropan-2-ol;oxalic acid
PubChem CID46735900
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name1-amino-3-phenylmethoxypropan-2-ol;oxalic acid
SMILESNCC(O)COCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C10H15NO2.C2H2O4/c11-6-10(12)8-13-7-9-4-2-1-3-5-9;3-1(4)2(5)6/h1-5,10,12H,6-8,11H2;(H,3,4)(H,5,6)
InChIKeyVMYJENYXURSTEP-UHFFFAOYSA-N
XLogP-0.32
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-0.32
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-(2-aminoethoxy)-3-phenylmethoxypropan-2-ol
CID 106939746
(3S)-3-hydroxy-4-phenylmethoxybutanehydrazide
CID 54516558
CID 172760983
CID 172760983
(2-hydroxy-3-phenylmethoxypropyl) N-benzylcarbamate
CID 132559738
2-phenylmethoxyethane-1,1-diol
CID 59866645
(2R,3S)-3-amino-1,4-bis(phenylmethoxy)butan-2-ol
CID 10881156
(2S)-1,4-bis(phenylmethoxy)butan-2-ol
CID 14814227
1-(2-hydroxy-3-phenylmethoxypropyl)cyclopropane-1-carboxylic acid
CID 79425525
ethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate
CID 102254897
3-[(2-hydroxy-3-phenylmethoxypropyl)amino]propanamide
CID 54938672
2-methylpropyl (3R,5S)-3,5-dihydroxy-6-phenylmethoxyhexanoate
CID 142188998
(4S)-5-phenylmethoxypentane-1,4-diol
CID 13181690

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-phenylmethoxypropan-2-ol;oxalic acid?
The IUPAC name of 1-amino-3-phenylmethoxypropan-2-ol;oxalic acid (CID 46735900) is 1-amino-3-phenylmethoxypropan-2-ol;oxalic acid.
What is the SMILES notation for 1-amino-3-phenylmethoxypropan-2-ol;oxalic acid?
The canonical SMILES for 1-amino-3-phenylmethoxypropan-2-ol;oxalic acid is NCC(O)COCc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of 1-amino-3-phenylmethoxypropan-2-ol;oxalic acid?
The InChIKey is VMYJENYXURSTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2.C2H2O4/c11-6-10(12)8-13-7-9-4-2-1-3-5-9;3-1(4)2(5)6/h1-5,10,12H,6-8,11H2;(H,3,4)(H,5,6).
What are the key properties of 1-amino-3-phenylmethoxypropan-2-ol;oxalic acid?
1-amino-3-phenylmethoxypropan-2-ol;oxalic acid has a molecular weight of 271.27 g/mol, XLogP of -0.32, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-phenylmethoxypropan-2-ol;oxalic acid is sourced from PubChem (CID 46735900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).