2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(hydroxymethyl)propane-1,3-diol

C12H18N2O5 — CID 107845728

IUPAC2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(hydroxymethyl)propane-1,3-diol
SMILESNc1cc2c(cc1NC(CO)(CO)CO)OCCO2
InChIInChI=1S/C12H18N2O5/c13-8-3-10-11(19-2-1-18-10)4-9(8)14-12(5-15,6-16)7-17/h3-4,14-17H,1-2,5-7,13H2
InChIKeyYGJAFMSDPWELJB-UHFFFAOYSA-N
MW270.29 g/mol
LogP-0.83
Rot. Bonds5

About 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(hydroxymethyl)propane-1,3-diol

2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 107845728) has the molecular formula C12H18N2O5 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID107845728
Molecular FormulaC12H18N2O5
Molecular Weight270.29 g/mol
Exact Mass270.12
IUPAC Name2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(hydroxymethyl)propane-1,3-diol
SMILESNc1cc2c(cc1NC(CO)(CO)CO)OCCO2
InChIInChI=1S/C12H18N2O5/c13-8-3-10-11(19-2-1-18-10)4-9(8)14-12(5-15,6-16)7-17/h3-4,14-17H,1-2,5-7,13H2
InChIKeyYGJAFMSDPWELJB-UHFFFAOYSA-N
XLogP-0.83
TPSA117.20 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 5-0.83
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'}

Analyze 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(hydroxymethyl)propane-1,3-diol with MolForge

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Related Compounds

6-N-(2-methylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 113471586
2-(2-amino-4,5-dimethoxyanilino)-2-(hydroxymethyl)propane-1,3-diol
CID 107845823
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanamide
CID 43548135
2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-propan-2-ylacetamide
CID 43567840
1-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylurea
CID 43551276
6-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 115515255
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptanecarboxamide
CID 62585586
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanamide
CID 43548167
6-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 43115518
6-N-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 114804542
3-[[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]hexan-1-ol
CID 106113840
7-amino-2,3-dihydro-1,4-benzodioxin-6-ol
CID 43164957

Frequently Asked Questions

What is the IUPAC name of 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(hydroxymethyl)propane-1,3-diol (CID 107845728) is 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(hydroxymethyl)propane-1,3-diol is Nc1cc2c(cc1NC(CO)(CO)CO)OCCO2.
What is the InChIKey of 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is YGJAFMSDPWELJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5/c13-8-3-10-11(19-2-1-18-10)4-9(8)14-12(5-15,6-16)7-17/h3-4,14-17H,1-2,5-7,13H2.
What are the key properties of 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(hydroxymethyl)propane-1,3-diol?
2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 270.29 g/mol, XLogP of -0.83, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 107845728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).