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

C14H18N2O2 — CID 115129114

IUPAC2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropanenitrile
SMILESCN(c1ccc2c(c1)OCCCO2)C(C)(C)C#N
InChIInChI=1S/C14H18N2O2/c1-14(2,10-15)16(3)11-5-6-12-13(9-11)18-8-4-7-17-12/h5-6,9H,4,7-8H2,1-3H3
InChIKeyKQKMQUOJVVWRCB-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.59
Rot. Bonds2

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

2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropanenitrile (PubChem CID 115129114) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropanenitrile
PubChem CID115129114
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropanenitrile
SMILESCN(c1ccc2c(c1)OCCCO2)C(C)(C)C#N
InChIInChI=1S/C14H18N2O2/c1-14(2,10-15)16(3)11-5-6-12-13(9-11)18-8-4-7-17-12/h5-6,9H,4,7-8H2,1-3H3
InChIKeyKQKMQUOJVVWRCB-UHFFFAOYSA-N
XLogP2.59
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]-2-methylpropanenitrile
CID 115129413
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N,2-dimethylpropane-1,2-diamine
CID 115131746
2-[2,3-dihydro-1H-inden-5-yl(methyl)amino]-2-methylpropanenitrile
CID 115129107
1-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropan-2-ol
CID 115136845
N-methyl-N-oxido-2,3-dihydro-1,4-benzodioxin-6-amine
CID 163777810
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propanenitrile
CID 115480092
N-[(1-aminocyclopropyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 115256490
2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylacetamide
CID 82496768
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-2-sulfanylacetamide
CID 115167016
2-methyl-2-[methyl-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]propanenitrile
CID 115129137
N-[[1-(aminomethyl)cyclopropyl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 115243960
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-N'-methylethane-1,2-diamine
CID 115205692

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropanenitrile?
The IUPAC name of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropanenitrile (CID 115129114) is 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropanenitrile?
The canonical SMILES for 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropanenitrile is CN(c1ccc2c(c1)OCCCO2)C(C)(C)C#N.
What is the InChIKey of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropanenitrile?
The InChIKey is KQKMQUOJVVWRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-14(2,10-15)16(3)11-5-6-12-13(9-11)18-8-4-7-17-12/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropanenitrile?
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropanenitrile has a molecular weight of 246.31 g/mol, XLogP of 2.59, 2 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-yl(methyl)amino]-2-methylpropanenitrile is sourced from PubChem (CID 115129114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).