2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxolan-3-amine

C13H16BrNO3 — CID 79364586

IUPAC2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxolan-3-amine
SMILESNC1CCOC1c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C13H16BrNO3/c14-9-6-8(12-10(15)2-5-18-12)7-11-13(9)17-4-1-3-16-11/h6-7,10,12H,1-5,15H2
InChIKeyNXZTXESMFQLWPV-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.40
Rot. Bonds1

About 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxolan-3-amine

2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxolan-3-amine (PubChem CID 79364586) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxolan-3-amine.

Molecular Properties

Compound Name2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxolan-3-amine
PubChem CID79364586
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxolan-3-amine
SMILESNC1CCOC1c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C13H16BrNO3/c14-9-6-8(12-10(15)2-5-18-12)7-11-13(9)17-4-1-3-16-11/h6-7,10,12H,1-5,15H2
InChIKeyNXZTXESMFQLWPV-UHFFFAOYSA-N
XLogP2.40
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)oxolan-3-yl]methanol
CID 79364602
6-bromo-8-(oxiran-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 62772737
4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)azetidin-2-one
CID 64664716
(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanamine
CID 43143968
4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-ethylpiperidine
CID 79320351
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-1,3-thiazinane
CID 66234235
3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidine-2-carboxylic acid
CID 79337078
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-cyclohexylmethanamine
CID 43371385
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-phenylmethanamine
CID 43143987
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973
N-[[2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]methyl]-2-methylpropan-1-amine
CID 62713350
(2S)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-2,3-dihydroquinazolin-4-one
CID 95164177

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxolan-3-amine?
The IUPAC name of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxolan-3-amine (CID 79364586) is 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxolan-3-amine.
What is the SMILES notation for 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxolan-3-amine?
The canonical SMILES for 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxolan-3-amine is NC1CCOC1c1cc(Br)c2c(c1)OCCCO2.
What is the InChIKey of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxolan-3-amine?
The InChIKey is NXZTXESMFQLWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c14-9-6-8(12-10(15)2-5-18-12)7-11-13(9)17-4-1-3-16-11/h6-7,10,12H,1-5,15H2.
What are the key properties of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxolan-3-amine?
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxolan-3-amine has a molecular weight of 314.18 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxolan-3-amine is sourced from PubChem (CID 79364586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).