3-bromo-4-[prop-2-enyl(propyl)amino]benzonitrile

C13H15BrN2 — CID 82798048

IUPAC3-bromo-4-[prop-2-enyl(propyl)amino]benzonitrile
SMILESC=CCN(CCC)c1ccc(C#N)cc1Br
InChIInChI=1S/C13H15BrN2/c1-3-7-16(8-4-2)13-6-5-11(10-15)9-12(13)14/h3,5-6,9H,1,4,7-8H2,2H3
InChIKeyHPLMZMCEJXXAQR-UHFFFAOYSA-N
MW279.18 g/mol
LogP3.72
Rot. Bonds5

About 3-bromo-4-[prop-2-enyl(propyl)amino]benzonitrile

3-bromo-4-[prop-2-enyl(propyl)amino]benzonitrile (PubChem CID 82798048) has the molecular formula C13H15BrN2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 3-bromo-4-[prop-2-enyl(propyl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[prop-2-enyl(propyl)amino]benzonitrile
PubChem CID82798048
Molecular FormulaC13H15BrN2
Molecular Weight279.18 g/mol
Exact Mass278.04
IUPAC Name3-bromo-4-[prop-2-enyl(propyl)amino]benzonitrile
SMILESC=CCN(CCC)c1ccc(C#N)cc1Br
InChIInChI=1S/C13H15BrN2/c1-3-7-16(8-4-2)13-6-5-11(10-15)9-12(13)14/h3,5-6,9H,1,4,7-8H2,2H3
InChIKeyHPLMZMCEJXXAQR-UHFFFAOYSA-N
XLogP3.72
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 82797615
4-[(3-amino-2,2-dimethylpropyl)-propylamino]-3-bromobenzonitrile
CID 82808752
2-(2-bromo-4-cyano-N-propylanilino)-N-methylacetamide
CID 82797275
4-[(2-aminophenyl)methyl-propylamino]-3-bromobenzonitrile
CID 82788895
2-bromo-3-fluoro-4-[prop-2-enyl(propyl)amino]benzonitrile
CID 107533918
3-bromo-4-[butyl(methyl)amino]benzonitrile
CID 82796941
5-(hydroxymethyl)-2-[prop-2-enyl(propyl)amino]benzonitrile
CID 114063488
3-bromo-4-[ethyl(methyl)amino]benzonitrile
CID 82797491
3-fluoro-4-[2-hydroxyethyl(prop-2-enyl)amino]benzonitrile
CID 115744735
3-bromo-4-[pentyl(propan-2-yl)amino]benzonitrile
CID 82798518
3-bromo-4-[ethyl(propan-2-yl)amino]benzonitrile
CID 82797725
4-[2-aminoethyl(methyl)amino]-3-bromobenzonitrile
CID 82809116

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[prop-2-enyl(propyl)amino]benzonitrile?
The IUPAC name of 3-bromo-4-[prop-2-enyl(propyl)amino]benzonitrile (CID 82798048) is 3-bromo-4-[prop-2-enyl(propyl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[prop-2-enyl(propyl)amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[prop-2-enyl(propyl)amino]benzonitrile is C=CCN(CCC)c1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[prop-2-enyl(propyl)amino]benzonitrile?
The InChIKey is HPLMZMCEJXXAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2/c1-3-7-16(8-4-2)13-6-5-11(10-15)9-12(13)14/h3,5-6,9H,1,4,7-8H2,2H3.
What are the key properties of 3-bromo-4-[prop-2-enyl(propyl)amino]benzonitrile?
3-bromo-4-[prop-2-enyl(propyl)amino]benzonitrile has a molecular weight of 279.18 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[prop-2-enyl(propyl)amino]benzonitrile is sourced from PubChem (CID 82798048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).