3-bromo-4-[cyclopropyl(ethyl)amino]benzonitrile

C12H13BrN2 — CID 82797601

IUPAC3-bromo-4-[cyclopropyl(ethyl)amino]benzonitrile
SMILESCCN(c1ccc(C#N)cc1Br)C1CC1
InChIInChI=1S/C12H13BrN2/c1-2-15(10-4-5-10)12-6-3-9(8-14)7-11(12)13/h3,6-7,10H,2,4-5H2,1H3
InChIKeyXUHBLPQANBSPED-UHFFFAOYSA-N
MW265.15 g/mol
LogP3.31
Rot. Bonds3

About 3-bromo-4-[cyclopropyl(ethyl)amino]benzonitrile

3-bromo-4-[cyclopropyl(ethyl)amino]benzonitrile (PubChem CID 82797601) has the molecular formula C12H13BrN2 and a molecular weight of 265.15 g/mol. Its IUPAC name is 3-bromo-4-[cyclopropyl(ethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[cyclopropyl(ethyl)amino]benzonitrile
PubChem CID82797601
Molecular FormulaC12H13BrN2
Molecular Weight265.15 g/mol
Exact Mass264.03
IUPAC Name3-bromo-4-[cyclopropyl(ethyl)amino]benzonitrile
SMILESCCN(c1ccc(C#N)cc1Br)C1CC1
InChIInChI=1S/C12H13BrN2/c1-2-15(10-4-5-10)12-6-3-9(8-14)7-11(12)13/h3,6-7,10H,2,4-5H2,1H3
InChIKeyXUHBLPQANBSPED-UHFFFAOYSA-N
XLogP3.31
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[cyclopropyl(ethyl)amino]benzonitrile?
The IUPAC name of 3-bromo-4-[cyclopropyl(ethyl)amino]benzonitrile (CID 82797601) is 3-bromo-4-[cyclopropyl(ethyl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[cyclopropyl(ethyl)amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[cyclopropyl(ethyl)amino]benzonitrile is CCN(c1ccc(C#N)cc1Br)C1CC1.
What is the InChIKey of 3-bromo-4-[cyclopropyl(ethyl)amino]benzonitrile?
The InChIKey is XUHBLPQANBSPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2/c1-2-15(10-4-5-10)12-6-3-9(8-14)7-11(12)13/h3,6-7,10H,2,4-5H2,1H3.
What are the key properties of 3-bromo-4-[cyclopropyl(ethyl)amino]benzonitrile?
3-bromo-4-[cyclopropyl(ethyl)amino]benzonitrile has a molecular weight of 265.15 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[cyclopropyl(ethyl)amino]benzonitrile is sourced from PubChem (CID 82797601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).