1-(2-amino-4,5-dimethoxy-N-methylanilino)-3-methoxypropan-2-ol

C13H22N2O4 — CID 83001363

IUPAC1-(2-amino-4,5-dimethoxy-N-methylanilino)-3-methoxypropan-2-ol
SMILESCOCC(O)CN(C)c1cc(OC)c(OC)cc1N
InChIInChI=1S/C13H22N2O4/c1-15(7-9(16)8-17-2)11-6-13(19-4)12(18-3)5-10(11)14/h5-6,9,16H,7-8,14H2,1-4H3
InChIKeyJLAYSIQABNMIHC-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.73
Rot. Bonds7

About 1-(2-amino-4,5-dimethoxy-N-methylanilino)-3-methoxypropan-2-ol

1-(2-amino-4,5-dimethoxy-N-methylanilino)-3-methoxypropan-2-ol (PubChem CID 83001363) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-(2-amino-4,5-dimethoxy-N-methylanilino)-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-(2-amino-4,5-dimethoxy-N-methylanilino)-3-methoxypropan-2-ol
PubChem CID83001363
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name1-(2-amino-4,5-dimethoxy-N-methylanilino)-3-methoxypropan-2-ol
SMILESCOCC(O)CN(C)c1cc(OC)c(OC)cc1N
InChIInChI=1S/C13H22N2O4/c1-15(7-9(16)8-17-2)11-6-13(19-4)12(18-3)5-10(11)14/h5-6,9,16H,7-8,14H2,1-4H3
InChIKeyJLAYSIQABNMIHC-UHFFFAOYSA-N
XLogP0.73
TPSA77.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4,5-dimethoxy-N-methylanilino)-3-methoxypropan-2-ol?
The IUPAC name of 1-(2-amino-4,5-dimethoxy-N-methylanilino)-3-methoxypropan-2-ol (CID 83001363) is 1-(2-amino-4,5-dimethoxy-N-methylanilino)-3-methoxypropan-2-ol.
What is the SMILES notation for 1-(2-amino-4,5-dimethoxy-N-methylanilino)-3-methoxypropan-2-ol?
The canonical SMILES for 1-(2-amino-4,5-dimethoxy-N-methylanilino)-3-methoxypropan-2-ol is COCC(O)CN(C)c1cc(OC)c(OC)cc1N.
What is the InChIKey of 1-(2-amino-4,5-dimethoxy-N-methylanilino)-3-methoxypropan-2-ol?
The InChIKey is JLAYSIQABNMIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-15(7-9(16)8-17-2)11-6-13(19-4)12(18-3)5-10(11)14/h5-6,9,16H,7-8,14H2,1-4H3.
What are the key properties of 1-(2-amino-4,5-dimethoxy-N-methylanilino)-3-methoxypropan-2-ol?
1-(2-amino-4,5-dimethoxy-N-methylanilino)-3-methoxypropan-2-ol has a molecular weight of 270.33 g/mol, XLogP of 0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4,5-dimethoxy-N-methylanilino)-3-methoxypropan-2-ol is sourced from PubChem (CID 83001363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).