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

C10H12BrNO3 — CID 117437465

IUPAC1-(7-bromo-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol
SMILESCNCC(O)c1ccc(Br)c2c1OCO2
InChIInChI=1S/C10H12BrNO3/c1-12-4-8(13)6-2-3-7(11)10-9(6)14-5-15-10/h2-3,8,12-13H,4-5H2,1H3
InChIKeyGJBYVPMKGNTNEB-UHFFFAOYSA-N
MW274.11 g/mol
LogP1.43
Rot. Bonds3

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

1-(7-bromo-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol (PubChem CID 117437465) has the molecular formula C10H12BrNO3 and a molecular weight of 274.11 g/mol. Its IUPAC name is 1-(7-bromo-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol.

Molecular Properties

Compound Name1-(7-bromo-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol
PubChem CID117437465
Molecular FormulaC10H12BrNO3
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Name1-(7-bromo-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol
SMILESCNCC(O)c1ccc(Br)c2c1OCO2
InChIInChI=1S/C10H12BrNO3/c1-12-4-8(13)6-2-3-7(11)10-9(6)14-5-15-10/h2-3,8,12-13H,4-5H2,1H3
InChIKeyGJBYVPMKGNTNEB-UHFFFAOYSA-N
XLogP1.43
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
CID 117486341
5-[1-hydroxy-2-(methylamino)ethyl]-1,3-benzodioxol-4-ol
CID 117301123
1-(6,7-dimethyl-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol
CID 117319741
1-(4-bromo-2,3-dimethylphenyl)-2-(methylamino)ethanol
CID 84805808
1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
CID 117464856
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-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethanol
CID 84700108
1-(3-bromo-2-methoxyphenyl)-2-(methylamino)ethanol
CID 82623850
1-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol
CID 117385902
1-(3-bromo-4-methoxy-2-methylphenyl)-2-(methylamino)ethanol
CID 84810359
1-(7-fluoro-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
CID 117303666

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol?
The IUPAC name of 1-(7-bromo-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol (CID 117437465) is 1-(7-bromo-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol.
What is the SMILES notation for 1-(7-bromo-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol?
The canonical SMILES for 1-(7-bromo-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol is CNCC(O)c1ccc(Br)c2c1OCO2.
What is the InChIKey of 1-(7-bromo-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol?
The InChIKey is GJBYVPMKGNTNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3/c1-12-4-8(13)6-2-3-7(11)10-9(6)14-5-15-10/h2-3,8,12-13H,4-5H2,1H3.
What are the key properties of 1-(7-bromo-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol?
1-(7-bromo-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol has a molecular weight of 274.11 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol is sourced from PubChem (CID 117437465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).