2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]-2-methylpropanenitrile

C15H20N2O2 — CID 115129413

IUPAC2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]-2-methylpropanenitrile
SMILESCN(Cc1ccc2c(c1)OCCCO2)C(C)(C)C#N
InChIInChI=1S/C15H20N2O2/c1-15(2,11-16)17(3)10-12-5-6-13-14(9-12)19-8-4-7-18-13/h5-6,9H,4,7-8,10H2,1-3H3
InChIKeyHHMSAAGFDHOKCH-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.58
Rot. Bonds3

About 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]-2-methylpropanenitrile

2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]-2-methylpropanenitrile (PubChem CID 115129413) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]-2-methylpropanenitrile
PubChem CID115129413
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]-2-methylpropanenitrile
SMILESCN(Cc1ccc2c(c1)OCCCO2)C(C)(C)C#N
InChIInChI=1S/C15H20N2O2/c1-15(2,11-16)17(3)10-12-5-6-13-14(9-12)19-8-4-7-18-13/h5-6,9H,4,7-8,10H2,1-3H3
InChIKeyHHMSAAGFDHOKCH-UHFFFAOYSA-N
XLogP2.58
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropanenitrile
CID 115129114
2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 115129465
3-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]propanoic acid
CID 65063169
N'-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-N'-methylmethanediamine
CID 115226187
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylbutanenitrile
CID 82111101
2-(diethylamino)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanenitrile
CID 84751891
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-oxoacetamide
CID 115166358
N-[[4-(dimethylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43823690
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-sulfanylacetamide
CID 115167257
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-hydroxy-N-methylpropanamide
CID 115139146
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid
CID 82297406
2-[(3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile
CID 115129500

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]-2-methylpropanenitrile?
The IUPAC name of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]-2-methylpropanenitrile (CID 115129413) is 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]-2-methylpropanenitrile?
The canonical SMILES for 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]-2-methylpropanenitrile is CN(Cc1ccc2c(c1)OCCCO2)C(C)(C)C#N.
What is the InChIKey of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]-2-methylpropanenitrile?
The InChIKey is HHMSAAGFDHOKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-15(2,11-16)17(3)10-12-5-6-13-14(9-12)19-8-4-7-18-13/h5-6,9H,4,7-8,10H2,1-3H3.
What are the key properties of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]-2-methylpropanenitrile?
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]-2-methylpropanenitrile has a molecular weight of 260.34 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]-2-methylpropanenitrile is sourced from PubChem (CID 115129413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).