2-[bis(prop-2-enyl)amino]-2-(2-bromophenyl)acetonitrile

C14H15BrN2 — CID 84757361

IUPAC2-[bis(prop-2-enyl)amino]-2-(2-bromophenyl)acetonitrile
SMILESC=CCN(CC=C)C(C#N)c1ccccc1Br
InChIInChI=1S/C14H15BrN2/c1-3-9-17(10-4-2)14(11-16)12-7-5-6-8-13(12)15/h3-8,14H,1-2,9-10H2
InChIKeyKCIKNKXMSUOQES-UHFFFAOYSA-N
MW291.19 g/mol
LogP3.69
Rot. Bonds6

About 2-[bis(prop-2-enyl)amino]-2-(2-bromophenyl)acetonitrile

2-[bis(prop-2-enyl)amino]-2-(2-bromophenyl)acetonitrile (PubChem CID 84757361) has the molecular formula C14H15BrN2 and a molecular weight of 291.19 g/mol. Its IUPAC name is 2-[bis(prop-2-enyl)amino]-2-(2-bromophenyl)acetonitrile.

Molecular Properties

Compound Name2-[bis(prop-2-enyl)amino]-2-(2-bromophenyl)acetonitrile
PubChem CID84757361
Molecular FormulaC14H15BrN2
Molecular Weight291.19 g/mol
Exact Mass290.04
IUPAC Name2-[bis(prop-2-enyl)amino]-2-(2-bromophenyl)acetonitrile
SMILESC=CCN(CC=C)C(C#N)c1ccccc1Br
InChIInChI=1S/C14H15BrN2/c1-3-9-17(10-4-2)14(11-16)12-7-5-6-8-13(12)15/h3-8,14H,1-2,9-10H2
InChIKeyKCIKNKXMSUOQES-UHFFFAOYSA-N
XLogP3.69
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[bis(prop-2-enyl)amino]-2-(2-bromophenyl)acetonitrile 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-[bis(prop-2-enyl)amino]-2-(2-bromophenyl)acetonitrile?
The IUPAC name of 2-[bis(prop-2-enyl)amino]-2-(2-bromophenyl)acetonitrile (CID 84757361) is 2-[bis(prop-2-enyl)amino]-2-(2-bromophenyl)acetonitrile.
What is the SMILES notation for 2-[bis(prop-2-enyl)amino]-2-(2-bromophenyl)acetonitrile?
The canonical SMILES for 2-[bis(prop-2-enyl)amino]-2-(2-bromophenyl)acetonitrile is C=CCN(CC=C)C(C#N)c1ccccc1Br.
What is the InChIKey of 2-[bis(prop-2-enyl)amino]-2-(2-bromophenyl)acetonitrile?
The InChIKey is KCIKNKXMSUOQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2/c1-3-9-17(10-4-2)14(11-16)12-7-5-6-8-13(12)15/h3-8,14H,1-2,9-10H2.
What are the key properties of 2-[bis(prop-2-enyl)amino]-2-(2-bromophenyl)acetonitrile?
2-[bis(prop-2-enyl)amino]-2-(2-bromophenyl)acetonitrile has a molecular weight of 291.19 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(prop-2-enyl)amino]-2-(2-bromophenyl)acetonitrile is sourced from PubChem (CID 84757361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).