1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanamine

C13H18ClNO2 — CID 117392708

IUPAC1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanamine
SMILESCC(N)c1cc(Cl)c2c(c1)OCC(C)(C)CO2
InChIInChI=1S/C13H18ClNO2/c1-8(15)9-4-10(14)12-11(5-9)16-6-13(2,3)7-17-12/h4-5,8H,6-7,15H2,1-3H3
InChIKeyFHTMYTYXDOEIBV-UHFFFAOYSA-N
MW255.75 g/mol
LogP3.16
Rot. Bonds1

About 1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanamine

1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanamine (PubChem CID 117392708) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanamine.

Molecular Properties

Compound Name1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanamine
PubChem CID117392708
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanamine
SMILESCC(N)c1cc(Cl)c2c(c1)OCC(C)(C)CO2
InChIInChI=1S/C13H18ClNO2/c1-8(15)9-4-10(14)12-11(5-9)16-6-13(2,3)7-17-12/h4-5,8H,6-7,15H2,1-3H3
InChIKeyFHTMYTYXDOEIBV-UHFFFAOYSA-N
XLogP3.16
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-6-propan-2-yl-1,3-benzodioxole
CID 58332059
(1S)-1-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)ethanamine
CID 130658252
2-amino-1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanone
CID 117427479
4-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)butan-1-amine
CID 117456543
3-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanal
CID 117450830
2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutan-1-ol
CID 113291524
3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)pyrrolidine
CID 117452507
2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentan-1-ol
CID 62763630
(2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol
CID 93471728
3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-3-methylbutanoic acid
CID 117497886
1-[(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]piperazine
CID 117495717
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentan-1-ol
CID 65150991

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanamine?
The IUPAC name of 1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanamine (CID 117392708) is 1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanamine.
What is the SMILES notation for 1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanamine?
The canonical SMILES for 1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanamine is CC(N)c1cc(Cl)c2c(c1)OCC(C)(C)CO2.
What is the InChIKey of 1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanamine?
The InChIKey is FHTMYTYXDOEIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-8(15)9-4-10(14)12-11(5-9)16-6-13(2,3)7-17-12/h4-5,8H,6-7,15H2,1-3H3.
What are the key properties of 1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanamine?
1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanamine has a molecular weight of 255.75 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanamine is sourced from PubChem (CID 117392708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).