2-[3-(6-bromo-1,3-benzodioxol-5-yl)propylamino]ethanol

C12H16BrNO3 — CID 171619209

IUPAC2-[3-(6-bromo-1,3-benzodioxol-5-yl)propylamino]ethanol
SMILESOCCNCCCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C12H16BrNO3/c13-10-7-12-11(16-8-17-12)6-9(10)2-1-3-14-4-5-15/h6-7,14-15H,1-5,8H2
InChIKeyZXTHCCKIHNLVNN-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.69
Rot. Bonds6

About 2-[3-(6-bromo-1,3-benzodioxol-5-yl)propylamino]ethanol

2-[3-(6-bromo-1,3-benzodioxol-5-yl)propylamino]ethanol (PubChem CID 171619209) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-[3-(6-bromo-1,3-benzodioxol-5-yl)propylamino]ethanol.

Molecular Properties

Compound Name2-[3-(6-bromo-1,3-benzodioxol-5-yl)propylamino]ethanol
PubChem CID171619209
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name2-[3-(6-bromo-1,3-benzodioxol-5-yl)propylamino]ethanol
SMILESOCCNCCCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C12H16BrNO3/c13-10-7-12-11(16-8-17-12)6-9(10)2-1-3-14-4-5-15/h6-7,14-15H,1-5,8H2
InChIKeyZXTHCCKIHNLVNN-UHFFFAOYSA-N
XLogP1.69
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(1,3-benzodioxol-5-yl)propylamino]ethanol
CID 171619202
N'-[(6-bromo-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 60887613
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoropropan-1-amine
CID 115733052
3-[6-(2-hydroxyethyl)-1,3-benzodioxol-5-yl]propan-1-ol
CID 91665287
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylsulfonylpropan-1-amine
CID 54904405
4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylbutan-1-amine
CID 65305528
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methyloctan-1-amine
CID 43391945
O-[2-(6-bromo-1,3-benzodioxol-5-yl)ethyl]hydroxylamine
CID 117403795
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 60685789
(6-bromo-1,3-benzodioxol-5-yl)methylhydrazine
CID 16772287
3-(6-bromo-1,3-benzodioxol-5-yl)-N,N-dimethylpropanamide
CID 121002967
4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-tert-butylbutan-1-amine
CID 65305582

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-bromo-1,3-benzodioxol-5-yl)propylamino]ethanol?
The IUPAC name of 2-[3-(6-bromo-1,3-benzodioxol-5-yl)propylamino]ethanol (CID 171619209) is 2-[3-(6-bromo-1,3-benzodioxol-5-yl)propylamino]ethanol.
What is the SMILES notation for 2-[3-(6-bromo-1,3-benzodioxol-5-yl)propylamino]ethanol?
The canonical SMILES for 2-[3-(6-bromo-1,3-benzodioxol-5-yl)propylamino]ethanol is OCCNCCCc1cc2c(cc1Br)OCO2.
What is the InChIKey of 2-[3-(6-bromo-1,3-benzodioxol-5-yl)propylamino]ethanol?
The InChIKey is ZXTHCCKIHNLVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c13-10-7-12-11(16-8-17-12)6-9(10)2-1-3-14-4-5-15/h6-7,14-15H,1-5,8H2.
What are the key properties of 2-[3-(6-bromo-1,3-benzodioxol-5-yl)propylamino]ethanol?
2-[3-(6-bromo-1,3-benzodioxol-5-yl)propylamino]ethanol has a molecular weight of 302.17 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-bromo-1,3-benzodioxol-5-yl)propylamino]ethanol is sourced from PubChem (CID 171619209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).