2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile

C15H20ClN3O2 — CID 61004926

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile
SMILESCN(C)CCNC(C#N)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C15H20ClN3O2/c1-19(2)5-4-18-13(10-17)11-8-12(16)15-14(9-11)20-6-3-7-21-15/h8-9,13,18H,3-7H2,1-2H3
InChIKeyCFAUIPSNGXZWPH-UHFFFAOYSA-N
MW309.80 g/mol
LogP2.22
Rot. Bonds5

About 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile (PubChem CID 61004926) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile
PubChem CID61004926
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile
SMILESCN(C)CCNC(C#N)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C15H20ClN3O2/c1-19(2)5-4-18-13(10-17)11-8-12(16)15-14(9-11)20-6-3-7-21-15/h8-9,13,18H,3-7H2,1-2H3
InChIKeyCFAUIPSNGXZWPH-UHFFFAOYSA-N
XLogP2.22
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile with MolForge

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Related Compounds

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-hydroxypropylamino)acetonitrile
CID 62585892
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)acetonitrile
CID 43143762
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetonitrile
CID 43143730
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetonitrile
CID 43144025
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-ethoxyacetonitrile
CID 66071932
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 61006582
2-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile
CID 55104852
2-(2-azidoethylamino)-2-(7-chloro-1,3-benzodioxol-5-yl)acetonitrile
CID 66189988
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-pyrrolidin-1-ylacetonitrile
CID 43802766
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 43217153
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetic acid
CID 43754101
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-methylethane-1,2-diamine
CID 43263222

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile (CID 61004926) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile is CN(C)CCNC(C#N)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile?
The InChIKey is CFAUIPSNGXZWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-19(2)5-4-18-13(10-17)11-8-12(16)15-14(9-11)20-6-3-7-21-15/h8-9,13,18H,3-7H2,1-2H3.
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile has a molecular weight of 309.80 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile is sourced from PubChem (CID 61004926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).