1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol

C11H14BrNO3 — CID 117464856

IUPAC1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
SMILESCNCC(O)c1cc2c(c(Br)c1C)OCO2
InChIInChI=1S/C11H14BrNO3/c1-6-7(8(14)4-13-2)3-9-11(10(6)12)16-5-15-9/h3,8,13-14H,4-5H2,1-2H3
InChIKeyNLFSNYCCSGNSHA-UHFFFAOYSA-N
MW288.14 g/mol
LogP1.74
Rot. Bonds3

About 1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol

1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol (PubChem CID 117464856) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol.

Molecular Properties

Compound Name1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
PubChem CID117464856
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
SMILESCNCC(O)c1cc2c(c(Br)c1C)OCO2
InChIInChI=1S/C11H14BrNO3/c1-6-7(8(14)4-13-2)3-9-11(10(6)12)16-5-15-9/h3,8,13-14H,4-5H2,1-2H3
InChIKeyNLFSNYCCSGNSHA-UHFFFAOYSA-N
XLogP1.74
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6,7-dimethyl-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol
CID 117319741
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
1-(7-bromo-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol
CID 117437465
3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117461007
5-[1-hydroxy-2-(methylamino)ethyl]-1,3-benzodioxol-4-ol
CID 117301123
1-(7-fluoro-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
CID 117303666
N-[(7-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]hydroxylamine
CID 117403820
1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-2-(methylamino)ethanol
CID 117391092
methyl 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117487765
3-amino-3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117486124

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol?
The IUPAC name of 1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol (CID 117464856) is 1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol.
What is the SMILES notation for 1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol?
The canonical SMILES for 1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol is CNCC(O)c1cc2c(c(Br)c1C)OCO2.
What is the InChIKey of 1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol?
The InChIKey is NLFSNYCCSGNSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-6-7(8(14)4-13-2)3-9-11(10(6)12)16-5-15-9/h3,8,13-14H,4-5H2,1-2H3.
What are the key properties of 1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol?
1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol has a molecular weight of 288.14 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol is sourced from PubChem (CID 117464856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).