(E)-3-[bis(prop-2-enyl)amino]-3-(diethylamino)prop-2-enenitrile

C13H21N3 — CID 134987296

IUPAC(E)-3-[bis(prop-2-enyl)amino]-3-(diethylamino)prop-2-enenitrile
SMILESC=CCN(CC=C)/C(=C/C#N)N(CC)CC
InChIInChI=1S/C13H21N3/c1-5-11-16(12-6-2)13(9-10-14)15(7-3)8-4/h5-6,9H,1-2,7-8,11-12H2,3-4H3/b13-9+
InChIKeyQRLBSZGIJQTAQU-UKTHLTGXSA-N
MW219.33 g/mol
LogP2.37
Rot. Bonds8

About (E)-3-[bis(prop-2-enyl)amino]-3-(diethylamino)prop-2-enenitrile

(E)-3-[bis(prop-2-enyl)amino]-3-(diethylamino)prop-2-enenitrile (PubChem CID 134987296) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is (E)-3-[bis(prop-2-enyl)amino]-3-(diethylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[bis(prop-2-enyl)amino]-3-(diethylamino)prop-2-enenitrile
PubChem CID134987296
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name(E)-3-[bis(prop-2-enyl)amino]-3-(diethylamino)prop-2-enenitrile
SMILESC=CCN(CC=C)/C(=C/C#N)N(CC)CC
InChIInChI=1S/C13H21N3/c1-5-11-16(12-6-2)13(9-10-14)15(7-3)8-4/h5-6,9H,1-2,7-8,11-12H2,3-4H3/b13-9+
InChIKeyQRLBSZGIJQTAQU-UKTHLTGXSA-N
XLogP2.37
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[bis(prop-2-enyl)amino]-3-(diethylamino)prop-2-enenitrile 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 (E)-3-[bis(prop-2-enyl)amino]-3-(diethylamino)prop-2-enenitrile?
The IUPAC name of (E)-3-[bis(prop-2-enyl)amino]-3-(diethylamino)prop-2-enenitrile (CID 134987296) is (E)-3-[bis(prop-2-enyl)amino]-3-(diethylamino)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[bis(prop-2-enyl)amino]-3-(diethylamino)prop-2-enenitrile?
The canonical SMILES for (E)-3-[bis(prop-2-enyl)amino]-3-(diethylamino)prop-2-enenitrile is C=CCN(CC=C)/C(=C/C#N)N(CC)CC.
What is the InChIKey of (E)-3-[bis(prop-2-enyl)amino]-3-(diethylamino)prop-2-enenitrile?
The InChIKey is QRLBSZGIJQTAQU-UKTHLTGXSA-N. The full InChI is InChI=1S/C13H21N3/c1-5-11-16(12-6-2)13(9-10-14)15(7-3)8-4/h5-6,9H,1-2,7-8,11-12H2,3-4H3/b13-9+.
What are the key properties of (E)-3-[bis(prop-2-enyl)amino]-3-(diethylamino)prop-2-enenitrile?
(E)-3-[bis(prop-2-enyl)amino]-3-(diethylamino)prop-2-enenitrile has a molecular weight of 219.33 g/mol, XLogP of 2.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[bis(prop-2-enyl)amino]-3-(diethylamino)prop-2-enenitrile is sourced from PubChem (CID 134987296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).