2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxy]ethanamine

C11H14ClNO3 — CID 84704111

IUPAC2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxy]ethanamine
SMILESNCCOc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C11H14ClNO3/c12-8-6-10-11(15-4-1-3-14-10)7-9(8)16-5-2-13/h6-7H,1-5,13H2
InChIKeyAJQREOWWPIZITG-UHFFFAOYSA-N
MW243.69 g/mol
LogP1.84
Rot. Bonds3

About 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxy]ethanamine

2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxy]ethanamine (PubChem CID 84704111) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxy]ethanamine.

Molecular Properties

Compound Name2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxy]ethanamine
PubChem CID84704111
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxy]ethanamine
SMILESNCCOc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C11H14ClNO3/c12-8-6-10-11(15-4-1-3-14-10)7-9(8)16-5-2-13/h6-7H,1-5,13H2
InChIKeyAJQREOWWPIZITG-UHFFFAOYSA-N
XLogP1.84
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
CID 117356338
7-bromo-8-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 43152834
6-propoxy-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43247834
(E)-4-[(6-chloro-1,3-benzodioxol-5-yl)oxy]-3-fluorobut-2-en-1-amine
CID 42624281
6-(4,4,4-trifluorobutoxy)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 82789711
2-(2-chloro-4-methoxyphenoxy)ethanamine;hydrochloride
CID 171150550
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanamine
CID 43143769
6-[(4-chlorophenyl)methoxy]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 65126828
2-[(6-chloro-1,3-benzodioxol-5-yl)oxy]acetic acid
CID 84693959
3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]propan-1-amine
CID 55065405
(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 84691494
2-(4-chloro-2,5-dimethylphenoxy)ethanamine
CID 84669181

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxy]ethanamine?
The IUPAC name of 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxy]ethanamine (CID 84704111) is 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxy]ethanamine.
What is the SMILES notation for 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxy]ethanamine?
The canonical SMILES for 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxy]ethanamine is NCCOc1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxy]ethanamine?
The InChIKey is AJQREOWWPIZITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c12-8-6-10-11(15-4-1-3-14-10)7-9(8)16-5-2-13/h6-7H,1-5,13H2.
What are the key properties of 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxy]ethanamine?
2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxy]ethanamine has a molecular weight of 243.69 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxy]ethanamine is sourced from PubChem (CID 84704111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).