1-(6,7-dimethyl-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol

C12H17NO3 — CID 117319741

IUPAC1-(6,7-dimethyl-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol
SMILESCNCC(O)c1cc(C)c(C)c2c1OCO2
InChIInChI=1S/C12H17NO3/c1-7-4-9(10(14)5-13-3)12-11(8(7)2)15-6-16-12/h4,10,13-14H,5-6H2,1-3H3
InChIKeyHYNMYLGJBQRHMA-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.28
Rot. Bonds3

About 1-(6,7-dimethyl-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol

1-(6,7-dimethyl-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol (PubChem CID 117319741) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-(6,7-dimethyl-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol.

Molecular Properties

Compound Name1-(6,7-dimethyl-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol
PubChem CID117319741
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name1-(6,7-dimethyl-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol
SMILESCNCC(O)c1cc(C)c(C)c2c1OCO2
InChIInChI=1S/C12H17NO3/c1-7-4-9(10(14)5-13-3)12-11(8(7)2)15-6-16-12/h4,10,13-14H,5-6H2,1-3H3
InChIKeyHYNMYLGJBQRHMA-UHFFFAOYSA-N
XLogP1.28
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
CID 117464856
1-(7-bromo-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol
CID 117437465
1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
CID 117486341
1-(6-methoxy-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol
CID 117323117
1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanol
CID 84705005
(6,7-dimethyl-1,3-benzodioxol-4-yl)methanol
CID 117278326
5-[1-hydroxy-2-(methylamino)ethyl]-1,3-benzodioxol-4-ol
CID 117301123
3-amino-2-(6,7-dimethyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117346383
1-(2-fluoro-4,5-dimethylphenyl)-2-(methylamino)ethanol
CID 84774389
3-(6,7-dimethyl-1,3-benzodioxol-4-yl)butanal
CID 117314300
1-(7-fluoro-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
CID 117303666
2-chloro-4-[1-hydroxy-2-(methylamino)ethyl]-3,6-dimethylphenol
CID 84793313

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethyl-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol?
The IUPAC name of 1-(6,7-dimethyl-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol (CID 117319741) is 1-(6,7-dimethyl-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol.
What is the SMILES notation for 1-(6,7-dimethyl-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol?
The canonical SMILES for 1-(6,7-dimethyl-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol is CNCC(O)c1cc(C)c(C)c2c1OCO2.
What is the InChIKey of 1-(6,7-dimethyl-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol?
The InChIKey is HYNMYLGJBQRHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-7-4-9(10(14)5-13-3)12-11(8(7)2)15-6-16-12/h4,10,13-14H,5-6H2,1-3H3.
What are the key properties of 1-(6,7-dimethyl-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol?
1-(6,7-dimethyl-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol has a molecular weight of 223.27 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethyl-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol is sourced from PubChem (CID 117319741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).