2-bromo-6-[propyl(prop-2-ynyl)amino]benzonitrile

C13H13BrN2 — CID 114881266

IUPAC2-bromo-6-[propyl(prop-2-ynyl)amino]benzonitrile
SMILESC#CCN(CCC)c1cccc(Br)c1C#N
InChIInChI=1S/C13H13BrN2/c1-3-8-16(9-4-2)13-7-5-6-12(14)11(13)10-15/h1,5-7H,4,8-9H2,2H3
InChIKeyTXLNEZKLDBGFSY-UHFFFAOYSA-N
MW277.17 g/mol
LogP3.17
Rot. Bonds4

About 2-bromo-6-[propyl(prop-2-ynyl)amino]benzonitrile

2-bromo-6-[propyl(prop-2-ynyl)amino]benzonitrile (PubChem CID 114881266) has the molecular formula C13H13BrN2 and a molecular weight of 277.17 g/mol. Its IUPAC name is 2-bromo-6-[propyl(prop-2-ynyl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[propyl(prop-2-ynyl)amino]benzonitrile
PubChem CID114881266
Molecular FormulaC13H13BrN2
Molecular Weight277.17 g/mol
Exact Mass276.03
IUPAC Name2-bromo-6-[propyl(prop-2-ynyl)amino]benzonitrile
SMILESC#CCN(CCC)c1cccc(Br)c1C#N
InChIInChI=1S/C13H13BrN2/c1-3-8-16(9-4-2)13-7-5-6-12(14)11(13)10-15/h1,5-7H,4,8-9H2,2H3
InChIKeyTXLNEZKLDBGFSY-UHFFFAOYSA-N
XLogP3.17
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-6-[propyl(prop-2-ynyl)amino]benzonitrile 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-bromo-6-[propyl(prop-2-ynyl)amino]benzonitrile?
The IUPAC name of 2-bromo-6-[propyl(prop-2-ynyl)amino]benzonitrile (CID 114881266) is 2-bromo-6-[propyl(prop-2-ynyl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-6-[propyl(prop-2-ynyl)amino]benzonitrile?
The canonical SMILES for 2-bromo-6-[propyl(prop-2-ynyl)amino]benzonitrile is C#CCN(CCC)c1cccc(Br)c1C#N.
What is the InChIKey of 2-bromo-6-[propyl(prop-2-ynyl)amino]benzonitrile?
The InChIKey is TXLNEZKLDBGFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2/c1-3-8-16(9-4-2)13-7-5-6-12(14)11(13)10-15/h1,5-7H,4,8-9H2,2H3.
What are the key properties of 2-bromo-6-[propyl(prop-2-ynyl)amino]benzonitrile?
2-bromo-6-[propyl(prop-2-ynyl)amino]benzonitrile has a molecular weight of 277.17 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[propyl(prop-2-ynyl)amino]benzonitrile is sourced from PubChem (CID 114881266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).