2-[7-(diethylamino)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile

C17H21N3 — CID 5199378

IUPAC2-[7-(diethylamino)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
SMILESCCN(CC)C1=CC2=CC(=C(C#N)C#N)CCC2CC1
InChIInChI=1S/C17H21N3/c1-3-20(4-2)17-8-7-13-5-6-14(9-15(13)10-17)16(11-18)12-19/h9-10,13H,3-8H2,1-2H3
InChIKeySEHCKGOTERBVPZ-UHFFFAOYSA-N
MW267.38 g/mol
LogP3.69
Rot. Bonds3

About 2-[7-(diethylamino)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile

2-[7-(diethylamino)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile (PubChem CID 5199378) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 2-[7-(diethylamino)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[7-(diethylamino)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
PubChem CID5199378
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name2-[7-(diethylamino)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
SMILESCCN(CC)C1=CC2=CC(=C(C#N)C#N)CCC2CC1
InChIInChI=1S/C17H21N3/c1-3-20(4-2)17-8-7-13-5-6-14(9-15(13)10-17)16(11-18)12-19/h9-10,13H,3-8H2,1-2H3
InChIKeySEHCKGOTERBVPZ-UHFFFAOYSA-N
XLogP3.69
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[7-(diethylamino)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[7-(diethylamino)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile?
The IUPAC name of 2-[7-(diethylamino)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile (CID 5199378) is 2-[7-(diethylamino)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[7-(diethylamino)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[7-(diethylamino)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile is CCN(CC)C1=CC2=CC(=C(C#N)C#N)CCC2CC1.
What is the InChIKey of 2-[7-(diethylamino)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile?
The InChIKey is SEHCKGOTERBVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-3-20(4-2)17-8-7-13-5-6-14(9-15(13)10-17)16(11-18)12-19/h9-10,13H,3-8H2,1-2H3.
What are the key properties of 2-[7-(diethylamino)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile?
2-[7-(diethylamino)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile has a molecular weight of 267.38 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(diethylamino)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile is sourced from PubChem (CID 5199378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).