1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol

C14H20ClNO3 — CID 117460368

IUPAC1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol
SMILESCCc1c(C(O)CNC)cc(Cl)c2c1OCCCO2
InChIInChI=1S/C14H20ClNO3/c1-3-9-10(12(17)8-16-2)7-11(15)14-13(9)18-5-4-6-19-14/h7,12,16-17H,3-6,8H2,1-2H3
InChIKeySAWBXKQZHAJZCQ-UHFFFAOYSA-N
MW285.77 g/mol
LogP2.32
Rot. Bonds4

About 1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol

1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol (PubChem CID 117460368) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is 1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol.

Molecular Properties

Compound Name1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol
PubChem CID117460368
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol
SMILESCCc1c(C(O)CNC)cc(Cl)c2c1OCCCO2
InChIInChI=1S/C14H20ClNO3/c1-3-9-10(12(17)8-16-2)7-11(15)14-13(9)18-5-4-6-19-14/h7,12,16-17H,3-6,8H2,1-2H3
InChIKeySAWBXKQZHAJZCQ-UHFFFAOYSA-N
XLogP2.32
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol with MolForge

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Related Compounds

1-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethanol
CID 117432213
1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
CID 117486341
1-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(methylamino)ethanol
CID 117441363
1-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethanol
CID 84700108
2-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 117395297
2-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 117428025
1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-one
CID 117425541
2-(methylamino)-1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 117417579
1-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 117485010
1-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol
CID 117385902
3-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine
CID 117475313
1-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)-2-(methylamino)ethanol
CID 117413072

Frequently Asked Questions

What is the IUPAC name of 1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol?
The IUPAC name of 1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol (CID 117460368) is 1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol.
What is the SMILES notation for 1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol?
The canonical SMILES for 1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol is CCc1c(C(O)CNC)cc(Cl)c2c1OCCCO2.
What is the InChIKey of 1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol?
The InChIKey is SAWBXKQZHAJZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-3-9-10(12(17)8-16-2)7-11(15)14-13(9)18-5-4-6-19-14/h7,12,16-17H,3-6,8H2,1-2H3.
What are the key properties of 1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol?
1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol has a molecular weight of 285.77 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol is sourced from PubChem (CID 117460368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).