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

C14H20ClNO2 — CID 117428025

IUPAC2-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
SMILESCCc1c(CCNC)cc(Cl)c2c1OCCCO2
InChIInChI=1S/C14H20ClNO2/c1-3-11-10(5-6-16-2)9-12(15)14-13(11)17-7-4-8-18-14/h9,16H,3-8H2,1-2H3
InChIKeySZOZFKMLVWSZFP-UHFFFAOYSA-N
MW269.77 g/mol
LogP2.83
Rot. Bonds4

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

2-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine (PubChem CID 117428025) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 2-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
PubChem CID117428025
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name2-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
SMILESCCc1c(CCNC)cc(Cl)c2c1OCCCO2
InChIInChI=1S/C14H20ClNO2/c1-3-11-10(5-6-16-2)9-12(15)14-13(11)17-7-4-8-18-14/h9,16H,3-8H2,1-2H3
InChIKeySZOZFKMLVWSZFP-UHFFFAOYSA-N
XLogP2.83
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-one
CID 117425541
1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol
CID 117460368
(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)methanesulfonyl chloride
CID 117478452
2-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 117484958
4-[(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine
CID 117476646
5-chloro-7-[2-(methylamino)ethyl]-1,3-benzodioxole-4-carbaldehyde
CID 84702805
2-(7-chloro-1,3-benzodioxol-5-yl)-N-methylethanamine
CID 64868326
2-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)-N-methylethanamine
CID 83885677
1-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethanol
CID 117432213
9-[2-(methylamino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
CID 84698583
6-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylhexan-1-amine
CID 65308369
3-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-amine
CID 117475313

Frequently Asked Questions

What is the IUPAC name of 2-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine?
The IUPAC name of 2-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine (CID 117428025) is 2-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine.
What is the SMILES notation for 2-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine?
The canonical SMILES for 2-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine is CCc1c(CCNC)cc(Cl)c2c1OCCCO2.
What is the InChIKey of 2-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine?
The InChIKey is SZOZFKMLVWSZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-3-11-10(5-6-16-2)9-12(15)14-13(11)17-7-4-8-18-14/h9,16H,3-8H2,1-2H3.
What are the key properties of 2-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine?
2-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine has a molecular weight of 269.77 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine is sourced from PubChem (CID 117428025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).