1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-methylethane-1,2-diamine

C14H21ClN2O2 — CID 43263222

IUPAC1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-methylethane-1,2-diamine
SMILESCCN(C)C(CN)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C14H21ClN2O2/c1-3-17(2)12(9-16)10-7-11(15)14-13(8-10)18-5-4-6-19-14/h7-8,12H,3-6,9,16H2,1-2H3
InChIKeyCMGLSMKXRHBMLG-UHFFFAOYSA-N
MW284.79 g/mol
LogP2.45
Rot. Bonds4

About 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-methylethane-1,2-diamine

1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-methylethane-1,2-diamine (PubChem CID 43263222) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-methylethane-1,2-diamine
PubChem CID43263222
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-methylethane-1,2-diamine
SMILESCCN(C)C(CN)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C14H21ClN2O2/c1-3-17(2)12(9-16)10-7-11(15)14-13(8-10)18-5-4-6-19-14/h7-8,12H,3-6,9,16H2,1-2H3
InChIKeyCMGLSMKXRHBMLG-UHFFFAOYSA-N
XLogP2.45
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-methylethane-1,2-diamine with MolForge

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Related Compounds

1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-pentan-2-ylethane-1,2-diamine
CID 43571924
1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-pentylethane-1,2-diamine
CID 43294662
5-amino-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-2-ol
CID 81422475
1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112658319
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)hexan-1-ol
CID 65151139
2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol
CID 66038821
ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(dimethylamino)propanoate
CID 64542018
3-[2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]propan-1-ol
CID 103377291
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-ethoxyacetonitrile
CID 66071932
3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(diethylamino)propanoic acid
CID 64528758
1-(3-chloro-4-methylphenyl)-N-ethyl-N-methylethane-1,2-diamine
CID 106817250
2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 60795333

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-methylethane-1,2-diamine?
The IUPAC name of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-methylethane-1,2-diamine (CID 43263222) is 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-methylethane-1,2-diamine?
The canonical SMILES for 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-methylethane-1,2-diamine is CCN(C)C(CN)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-methylethane-1,2-diamine?
The InChIKey is CMGLSMKXRHBMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-3-17(2)12(9-16)10-7-11(15)14-13(8-10)18-5-4-6-19-14/h7-8,12H,3-6,9,16H2,1-2H3.
What are the key properties of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-methylethane-1,2-diamine?
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-methylethane-1,2-diamine has a molecular weight of 284.79 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-methylethane-1,2-diamine is sourced from PubChem (CID 43263222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).