3-amino-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol

C12H16BrNO3 — CID 62389187

IUPAC3-amino-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol
SMILESNC(CCO)c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C12H16BrNO3/c13-9-6-8(10(14)2-3-15)7-11-12(9)17-5-1-4-16-11/h6-7,10,15H,1-5,14H2
InChIKeyGYLSDMBBRBPEPE-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.99
Rot. Bonds3

About 3-amino-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol

3-amino-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol (PubChem CID 62389187) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 3-amino-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol.

Molecular Properties

Compound Name3-amino-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol
PubChem CID62389187
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name3-amino-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol
SMILESNC(CCO)c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C12H16BrNO3/c13-9-6-8(10(14)2-3-15)7-11-12(9)17-5-1-4-16-11/h6-7,10,15H,1-5,14H2
InChIKeyGYLSDMBBRBPEPE-UHFFFAOYSA-N
XLogP1.99
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
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

2-[[2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]amino]ethanol
CID 65382339
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-1-ol
CID 65149748
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)-2-phenylethanol
CID 63902391
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-ethoxyethanol
CID 79567120
(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanamine
CID 43143968
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-chloro-N,N-diethylacetamide
CID 62224443
2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-hydroxymethyl]butanoic acid
CID 62399239
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-chloro-N,N-dimethylacetamide
CID 62224803
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(butan-2-ylamino)acetamide
CID 61024000
(3S)-3-acetamido-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 63649887
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiomorpholin-4-ylethanamine
CID 43326867

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol?
The IUPAC name of 3-amino-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol (CID 62389187) is 3-amino-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol.
What is the SMILES notation for 3-amino-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol?
The canonical SMILES for 3-amino-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol is NC(CCO)c1cc(Br)c2c(c1)OCCCO2.
What is the InChIKey of 3-amino-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol?
The InChIKey is GYLSDMBBRBPEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c13-9-6-8(10(14)2-3-15)7-11-12(9)17-5-1-4-16-11/h6-7,10,15H,1-5,14H2.
What are the key properties of 3-amino-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol?
3-amino-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol has a molecular weight of 302.17 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol is sourced from PubChem (CID 62389187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).