1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol

C12H16BrNO3 — CID 117486341

IUPAC1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
SMILESCCc1c(C(O)CNC)cc(Br)c2c1OCO2
InChIInChI=1S/C12H16BrNO3/c1-3-7-8(10(15)5-14-2)4-9(13)12-11(7)16-6-17-12/h4,10,14-15H,3,5-6H2,1-2H3
InChIKeySOGPCNJQLDEFMN-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.99
Rot. Bonds4

About 1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol

1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol (PubChem CID 117486341) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol.

Molecular Properties

Compound Name1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
PubChem CID117486341
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
SMILESCCc1c(C(O)CNC)cc(Br)c2c1OCO2
InChIInChI=1S/C12H16BrNO3/c1-3-7-8(10(15)5-14-2)4-9(13)12-11(7)16-6-17-12/h4,10,14-15H,3,5-6H2,1-2H3
InChIKeySOGPCNJQLDEFMN-UHFFFAOYSA-N
XLogP1.99
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(7-bromo-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol
CID 117437465
1-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethanol
CID 117432213
1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
CID 117464856
1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol
CID 117460368
1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-N-methylmethanamine
CID 84713190
1-(6,7-dimethyl-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol
CID 117319741
1-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 117485010
3-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)butanal
CID 117481734
(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)methanol
CID 84709698
1-(6-methoxy-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol
CID 117323117
1-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethanol
CID 84700108
1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanol
CID 84705005

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol?
The IUPAC name of 1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol (CID 117486341) is 1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol.
What is the SMILES notation for 1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol?
The canonical SMILES for 1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol is CCc1c(C(O)CNC)cc(Br)c2c1OCO2.
What is the InChIKey of 1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol?
The InChIKey is SOGPCNJQLDEFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-3-7-8(10(15)5-14-2)4-9(13)12-11(7)16-6-17-12/h4,10,14-15H,3,5-6H2,1-2H3.
What are the key properties of 1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol?
1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol has a molecular weight of 302.17 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol is sourced from PubChem (CID 117486341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).