3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanenitrile

C15H20N2O2 — CID 62647965

IUPAC3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanenitrile
SMILESCC(C#N)CNC(C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H20N2O2/c1-11(9-16)10-17-12(2)13-4-5-14-15(8-13)19-7-3-6-18-14/h4-5,8,11-12,17H,3,6-7,10H2,1-2H3
InChIKeyOUBWJBYGMJTABZ-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.66
Rot. Bonds4

About 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanenitrile

3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanenitrile (PubChem CID 62647965) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanenitrile
PubChem CID62647965
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanenitrile
SMILESCC(C#N)CNC(C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H20N2O2/c1-11(9-16)10-17-12(2)13-4-5-14-15(8-13)19-7-3-6-18-14/h4-5,8,11-12,17H,3,6-7,10H2,1-2H3
InChIKeyOUBWJBYGMJTABZ-UHFFFAOYSA-N
XLogP2.66
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpropan-1-amine
CID 43177362
1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-2-ol
CID 103779715
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine
CID 63242335
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpentan-1-amine
CID 43720112
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanenitrile
CID 43245373
4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-methylbutan-1-ol
CID 66089700
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(3-methylcyclopentyl)methyl]ethanamine
CID 107412072
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(oxolan-3-yl)ethyl]ethanamine
CID 104538043
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(pyridin-2-ylmethyl)ethanamine
CID 43195700
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-methylsulfinylbutan-1-amine
CID 115894463
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107165903
1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol
CID 43499381

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanenitrile (CID 62647965) is 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanenitrile is CC(C#N)CNC(C)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanenitrile?
The InChIKey is OUBWJBYGMJTABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-11(9-16)10-17-12(2)13-4-5-14-15(8-13)19-7-3-6-18-14/h4-5,8,11-12,17H,3,6-7,10H2,1-2H3.
What are the key properties of 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanenitrile?
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanenitrile has a molecular weight of 260.34 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanenitrile is sourced from PubChem (CID 62647965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).