2-(cyclopropylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile

C14H16N2O2 — CID 60870508

IUPAC2-(cyclopropylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile
SMILESN#CC(NC1CC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H16N2O2/c15-9-12(16-11-3-4-11)10-2-5-13-14(8-10)18-7-1-6-17-13/h2,5,8,11-12,16H,1,3-4,6-7H2
InChIKeyAYEDAZFTOCHTSI-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.16
Rot. Bonds3

About 2-(cyclopropylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile

2-(cyclopropylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile (PubChem CID 60870508) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-(cyclopropylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile
PubChem CID60870508
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-(cyclopropylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile
SMILESN#CC(NC1CC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H16N2O2/c15-9-12(16-11-3-4-11)10-2-5-13-14(8-10)18-7-1-6-17-13/h2,5,8,11-12,16H,1,3-4,6-7H2
InChIKeyAYEDAZFTOCHTSI-UHFFFAOYSA-N
XLogP2.16
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(cyclopropylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)acetonitrile
CID 28700976
2-(1,3-benzodioxol-5-yl)-2-(cyclopentylamino)acetonitrile
CID 62670734
2-(1,3-benzodioxol-5-yl)-2-(cycloheptylamino)acetonitrile
CID 62670899
2-(cyclohexylamino)-2-(2,3-dihydro-1-benzofuran-5-yl)acetonitrile
CID 54894336
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]oxan-4-amine
CID 43609831
2-(cyclopentylamino)-2-(3,4-dichlorophenyl)acetonitrile
CID 54894364
2-(cyclohexylamino)-2-(3,4-dimethylphenyl)acetonitrile
CID 54894335
2-(cyclopentylamino)-2-(4-fluoro-3-methylphenyl)acetonitrile
CID 62119933
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanenitrile
CID 62647965
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)acetonitrile
CID 62586070
(2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetonitrile
CID 28700828
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanenitrile
CID 43802548

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile?
The IUPAC name of 2-(cyclopropylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile (CID 60870508) is 2-(cyclopropylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile.
What is the SMILES notation for 2-(cyclopropylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile?
The canonical SMILES for 2-(cyclopropylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile is N#CC(NC1CC1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(cyclopropylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile?
The InChIKey is AYEDAZFTOCHTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c15-9-12(16-11-3-4-11)10-2-5-13-14(8-10)18-7-1-6-17-13/h2,5,8,11-12,16H,1,3-4,6-7H2.
What are the key properties of 2-(cyclopropylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile?
2-(cyclopropylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile has a molecular weight of 244.29 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile is sourced from PubChem (CID 60870508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).