5-(diethylamino)-6,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile

C17H24N2O — CID 82247700

IUPAC5-(diethylamino)-6,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
SMILESCCN(CC)C1(C#N)CCCOc2c(C)ccc(C)c21
InChIInChI=1S/C17H24N2O/c1-5-19(6-2)17(12-18)10-7-11-20-16-14(4)9-8-13(3)15(16)17/h8-9H,5-7,10-11H2,1-4H3
InChIKeyJEPXLTQYXJUYLA-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.54
Rot. Bonds3

About 5-(diethylamino)-6,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile

5-(diethylamino)-6,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile (PubChem CID 82247700) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 5-(diethylamino)-6,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile.

Molecular Properties

Compound Name5-(diethylamino)-6,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
PubChem CID82247700
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name5-(diethylamino)-6,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
SMILESCCN(CC)C1(C#N)CCCOc2c(C)ccc(C)c21
InChIInChI=1S/C17H24N2O/c1-5-19(6-2)17(12-18)10-7-11-20-16-14(4)9-8-13(3)15(16)17/h8-9H,5-7,10-11H2,1-4H3
InChIKeyJEPXLTQYXJUYLA-UHFFFAOYSA-N
XLogP3.54
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-(diethylamino)-6,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile 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

1-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropan-1-amine
CID 117293465
5-[3-(dimethylamino)propyl]-8,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82249935
9-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82249833
5-(dimethylamino)-8-fluoro-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82243199
1-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropan-1-ol
CID 117294683
7-tert-butyl-5-(dimethylamino)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82247703
5-(dimethylamino)-8-methoxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82244240
5-(dimethylamino)-7-methoxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82244241
(5,9-dimethyl-3,4-dihydro-2H-1-benzoxepin-5-yl)methanamine
CID 82241430
1-(2-fluoro-3,6-dimethylphenyl)cyclobutane-1-carbonitrile
CID 84777391
9-chloro-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82248577
9-propan-2-yl-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82249744

Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-6,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The IUPAC name of 5-(diethylamino)-6,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile (CID 82247700) is 5-(diethylamino)-6,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile.
What is the SMILES notation for 5-(diethylamino)-6,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The canonical SMILES for 5-(diethylamino)-6,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile is CCN(CC)C1(C#N)CCCOc2c(C)ccc(C)c21.
What is the InChIKey of 5-(diethylamino)-6,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The InChIKey is JEPXLTQYXJUYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-5-19(6-2)17(12-18)10-7-11-20-16-14(4)9-8-13(3)15(16)17/h8-9H,5-7,10-11H2,1-4H3.
What are the key properties of 5-(diethylamino)-6,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
5-(diethylamino)-6,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile has a molecular weight of 272.39 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-6,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile is sourced from PubChem (CID 82247700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).