2-(2-amino-4,5-dimethoxyanilino)-2-(hydroxymethyl)propane-1,3-diol

C12H20N2O5 — CID 107845823

IUPAC2-(2-amino-4,5-dimethoxyanilino)-2-(hydroxymethyl)propane-1,3-diol
SMILESCOc1cc(N)c(NC(CO)(CO)CO)cc1OC
InChIInChI=1S/C12H20N2O5/c1-18-10-3-8(13)9(4-11(10)19-2)14-12(5-15,6-16)7-17/h3-4,14-17H,5-7,13H2,1-2H3
InChIKeyLGNGLDORWCVJEL-UHFFFAOYSA-N
MW272.30 g/mol
LogP-0.59
Rot. Bonds7

About 2-(2-amino-4,5-dimethoxyanilino)-2-(hydroxymethyl)propane-1,3-diol

2-(2-amino-4,5-dimethoxyanilino)-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 107845823) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-(2-amino-4,5-dimethoxyanilino)-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(2-amino-4,5-dimethoxyanilino)-2-(hydroxymethyl)propane-1,3-diol
PubChem CID107845823
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name2-(2-amino-4,5-dimethoxyanilino)-2-(hydroxymethyl)propane-1,3-diol
SMILESCOc1cc(N)c(NC(CO)(CO)CO)cc1OC
InChIInChI=1S/C12H20N2O5/c1-18-10-3-8(13)9(4-11(10)19-2)14-12(5-15,6-16)7-17/h3-4,14-17H,5-7,13H2,1-2H3
InChIKeyLGNGLDORWCVJEL-UHFFFAOYSA-N
XLogP-0.59
TPSA117.20 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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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Related Compounds

2-(2-amino-5-methoxyanilino)-2-(hydroxymethyl)propane-1,3-diol
CID 107845814
2-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-2-ethylpropane-1,3-diol
CID 107864587
2-(2-amino-4-fluoro-5-propoxyanilino)-2-ethylpropane-1,3-diol
CID 107864615
methyl N-(2-amino-4,5-dimethoxyphenyl)carbamate
CID 43551388
3-(2-amino-4,5-dimethoxyanilino)-2,2-dimethylpropanamide
CID 106275255
2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(hydroxymethyl)propane-1,3-diol
CID 107845728
2-(2-amino-4,5-dimethoxyanilino)acetamide
CID 83001750
methyl 2-(2-amino-4,5-dimethoxyanilino)acetate
CID 83001432
2-N-(cyclobutylmethyl)-4,5-dimethoxybenzene-1,2-diamine
CID 83001680
methyl 3-(2-amino-4,5-dimethoxyanilino)propanoate
CID 83001699
4,5-dimethoxy-2-N-piperidin-1-ylbenzene-1,2-diamine
CID 83005355
2-N-(3-cyclopentylpropyl)-4,5-dimethoxybenzene-1,2-diamine
CID 106007224

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4,5-dimethoxyanilino)-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-(2-amino-4,5-dimethoxyanilino)-2-(hydroxymethyl)propane-1,3-diol (CID 107845823) is 2-(2-amino-4,5-dimethoxyanilino)-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-(2-amino-4,5-dimethoxyanilino)-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-(2-amino-4,5-dimethoxyanilino)-2-(hydroxymethyl)propane-1,3-diol is COc1cc(N)c(NC(CO)(CO)CO)cc1OC.
What is the InChIKey of 2-(2-amino-4,5-dimethoxyanilino)-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is LGNGLDORWCVJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-18-10-3-8(13)9(4-11(10)19-2)14-12(5-15,6-16)7-17/h3-4,14-17H,5-7,13H2,1-2H3.
What are the key properties of 2-(2-amino-4,5-dimethoxyanilino)-2-(hydroxymethyl)propane-1,3-diol?
2-(2-amino-4,5-dimethoxyanilino)-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 272.30 g/mol, XLogP of -0.59, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4,5-dimethoxyanilino)-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 107845823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).