1-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol;oxalic acid

C14H21NO7 — CID 45074838

IUPAC1-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol;oxalic acid
SMILESCOc1ccc(CNCC(C)O)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C12H19NO3.C2H2O4/c1-9(14)7-13-8-10-4-5-11(15-2)12(6-10)16-3;3-1(4)2(5)6/h4-6,9,13-14H,7-8H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyVWQOGUGTNDFHPG-UHFFFAOYSA-N
MW315.32 g/mol
LogP0.33
Rot. Bonds6

About 1-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol;oxalic acid

1-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol;oxalic acid (PubChem CID 45074838) has the molecular formula C14H21NO7 and a molecular weight of 315.32 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol;oxalic acid.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol;oxalic acid
PubChem CID45074838
Molecular FormulaC14H21NO7
Molecular Weight315.32 g/mol
Exact Mass315.13
IUPAC Name1-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol;oxalic acid
SMILESCOc1ccc(CNCC(C)O)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C12H19NO3.C2H2O4/c1-9(14)7-13-8-10-4-5-11(15-2)12(6-10)16-3;3-1(4)2(5)6/h4-6,9,13-14H,7-8H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyVWQOGUGTNDFHPG-UHFFFAOYSA-N
XLogP0.33
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]propan-2-ol
CID 43391975
(2S)-1-[(3-ethoxy-4-methoxyphenyl)methylamino]propan-2-ol
CID 51432607
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]propan-2-ol
CID 83323480
2-amino-3-[(3,4-dimethoxyphenyl)methylamino]propanoic acid
CID 64583436
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine;oxalic acid
CID 17365906
1-[[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylamino]propan-2-ol
CID 54849084
(2R)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]propan-2-ol
CID 103884180
1-[(3,4-dimethoxyphenyl)methylamino]butan-2-ol
CID 60886428
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid
CID 17367645
N'-hydroxy-4-[(2-hydroxypropylamino)methyl]-2-methoxybenzenecarboximidamide
CID 106789546
1-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propan-2-ol
CID 4719391
N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfinylpropan-1-amine
CID 115763989

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol;oxalic acid?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol;oxalic acid (CID 45074838) is 1-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol;oxalic acid.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol;oxalic acid?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol;oxalic acid is COc1ccc(CNCC(C)O)cc1OC.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol;oxalic acid?
The InChIKey is VWQOGUGTNDFHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3.C2H2O4/c1-9(14)7-13-8-10-4-5-11(15-2)12(6-10)16-3;3-1(4)2(5)6/h4-6,9,13-14H,7-8H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol;oxalic acid?
1-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol;oxalic acid has a molecular weight of 315.32 g/mol, XLogP of 0.33, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol;oxalic acid is sourced from PubChem (CID 45074838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).