1,3-diamino-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-ol

C11H16N2O3 — CID 116942599

IUPAC1,3-diamino-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-ol
SMILESCc1cc2c(cc1C(N)C(O)CN)OCO2
InChIInChI=1S/C11H16N2O3/c1-6-2-9-10(16-5-15-9)3-7(6)11(13)8(14)4-12/h2-3,8,11,14H,4-5,12-13H2,1H3
InChIKeyLPWHVGDONBNHEC-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.04
Rot. Bonds3

About 1,3-diamino-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-ol

1,3-diamino-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-ol (PubChem CID 116942599) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1,3-diamino-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-ol.

Molecular Properties

Compound Name1,3-diamino-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-ol
PubChem CID116942599
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name1,3-diamino-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-ol
SMILESCc1cc2c(cc1C(N)C(O)CN)OCO2
InChIInChI=1S/C11H16N2O3/c1-6-2-9-10(16-5-15-9)3-7(6)11(13)8(14)4-12/h2-3,8,11,14H,4-5,12-13H2,1H3
InChIKeyLPWHVGDONBNHEC-UHFFFAOYSA-N
XLogP0.04
TPSA90.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine
CID 116932852
amino-(6-methyl-1,3-benzodioxol-5-yl)methanethiol
CID 116939551
1-(6-methyl-1,3-benzodioxol-5-yl)-2-methylsulfanylethanamine
CID 116830345
2-ethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diamine
CID 116945494
2-amino-N-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)acetamide
CID 116850457
2-(6-methyl-1,3-benzodioxol-5-yl)propan-1-ol
CID 105424279
N'-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)methanediamine
CID 116939392
N,2-dimethyl-1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine
CID 116948789
1-(6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine
CID 83636881
2,2,2-trifluoro-1-(6-methyl-1,3-benzodioxol-5-yl)ethanamine
CID 116947211
(1S,2R)-1-amino-1-(6-chloro-1,3-benzodioxol-5-yl)hexan-2-ol
CID 171271368
(1S,2R)-1-amino-1-(6-chloro-1,3-benzodioxol-5-yl)-5-methylhexan-2-ol;hydrochloride
CID 171271371

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-ol?
The IUPAC name of 1,3-diamino-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-ol (CID 116942599) is 1,3-diamino-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-ol.
What is the SMILES notation for 1,3-diamino-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-ol?
The canonical SMILES for 1,3-diamino-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-ol is Cc1cc2c(cc1C(N)C(O)CN)OCO2.
What is the InChIKey of 1,3-diamino-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-ol?
The InChIKey is LPWHVGDONBNHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-6-2-9-10(16-5-15-9)3-7(6)11(13)8(14)4-12/h2-3,8,11,14H,4-5,12-13H2,1H3.
What are the key properties of 1,3-diamino-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-ol?
1,3-diamino-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-ol has a molecular weight of 224.26 g/mol, XLogP of 0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-ol is sourced from PubChem (CID 116942599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).