2-[[2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]amino]ethanol

C13H19BrN2O3 — CID 65382339

IUPAC2-[[2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]amino]ethanol
SMILESNCC(NCCO)c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C13H19BrN2O3/c14-10-6-9(11(8-15)16-2-3-17)7-12-13(10)19-5-1-4-18-12/h6-7,11,16-17H,1-5,8,15H2
InChIKeyGZYWVTNQWQXLBO-UHFFFAOYSA-N
MW331.21 g/mol
LogP1.19
Rot. Bonds5

About 2-[[2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]amino]ethanol

2-[[2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]amino]ethanol (PubChem CID 65382339) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-[[2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]amino]ethanol
PubChem CID65382339
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name2-[[2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]amino]ethanol
SMILESNCC(NCCO)c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C13H19BrN2O3/c14-10-6-9(11(8-15)16-2-3-17)7-12-13(10)19-5-1-4-18-12/h6-7,11,16-17H,1-5,8,15H2
InChIKeyGZYWVTNQWQXLBO-UHFFFAOYSA-N
XLogP1.19
TPSA76.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]amino]ethanol with MolForge

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Related Compounds

1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine
CID 115406223
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(cyclopropylmethyl)ethane-1,2-diamine
CID 65385023
3-amino-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol
CID 62389187
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-morpholin-4-ylethane-1,2-diamine
CID 83017196
(3S)-3-acetamido-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 63649887
3-[[2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)ethyl]amino]butan-1-ol
CID 83176800
N-benzyl-1-(7-bromo-1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 65385061
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiomorpholin-4-ylethanamine
CID 43326867
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetonitrile
CID 43144025
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethane-1,2-diol
CID 82713152
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-1-ol
CID 65149748
(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanamine
CID 43143968

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]amino]ethanol?
The IUPAC name of 2-[[2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]amino]ethanol (CID 65382339) is 2-[[2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]amino]ethanol.
What is the SMILES notation for 2-[[2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]amino]ethanol?
The canonical SMILES for 2-[[2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]amino]ethanol is NCC(NCCO)c1cc(Br)c2c(c1)OCCCO2.
What is the InChIKey of 2-[[2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]amino]ethanol?
The InChIKey is GZYWVTNQWQXLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c14-10-6-9(11(8-15)16-2-3-17)7-12-13(10)19-5-1-4-18-12/h6-7,11,16-17H,1-5,8,15H2.
What are the key properties of 2-[[2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]amino]ethanol?
2-[[2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]amino]ethanol has a molecular weight of 331.21 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]amino]ethanol is sourced from PubChem (CID 65382339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).