2-amino-1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanol

C13H16BrNO3 — CID 117499316

IUPAC2-amino-1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanol
SMILESNCC(O)c1cc2c(cc1Br)OCC1(CC1)CO2
InChIInChI=1S/C13H16BrNO3/c14-9-4-12-11(3-8(9)10(16)5-15)17-6-13(1-2-13)7-18-12/h3-4,10,16H,1-2,5-7,15H2
InChIKeyZWTWYZRZQSYCLD-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.99
Rot. Bonds2

About 2-amino-1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanol

2-amino-1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanol (PubChem CID 117499316) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-amino-1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanol.

Molecular Properties

Compound Name2-amino-1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanol
PubChem CID117499316
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name2-amino-1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanol
SMILESNCC(O)c1cc2c(cc1Br)OCC1(CC1)CO2
InChIInChI=1S/C13H16BrNO3/c14-9-4-12-11(3-8(9)10(16)5-15)17-6-13(1-2-13)7-18-12/h3-4,10,16H,1-2,5-7,15H2
InChIKeyZWTWYZRZQSYCLD-UHFFFAOYSA-N
XLogP1.99
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-amino-1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanol with MolForge

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Related Compounds

1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)cyclopropan-1-amine
CID 117494919
7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-carboxylic acid
CID 117481519
6-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-hydroxyhexanoic acid
CID 43447135
2-amino-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 117435638
(1S,2R)-1-amino-1-(6-bromo-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride
CID 171270624
4-amino-4-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)butanoic acid
CID 117470600
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
CID 171232792
1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,2,3-triol
CID 170819130
1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)propan-2-ol
CID 117425419
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,2,2-trifluoroethoxy)ethanol
CID 103210168
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanol
CID 61087651
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 105424219

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanol?
The IUPAC name of 2-amino-1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanol (CID 117499316) is 2-amino-1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanol.
What is the SMILES notation for 2-amino-1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanol?
The canonical SMILES for 2-amino-1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanol is NCC(O)c1cc2c(cc1Br)OCC1(CC1)CO2.
What is the InChIKey of 2-amino-1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanol?
The InChIKey is ZWTWYZRZQSYCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c14-9-4-12-11(3-8(9)10(16)5-15)17-6-13(1-2-13)7-18-12/h3-4,10,16H,1-2,5-7,15H2.
What are the key properties of 2-amino-1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanol?
2-amino-1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanol has a molecular weight of 314.18 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanol is sourced from PubChem (CID 117499316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).