2-(4-bromoanilino)-2-phenylpropanenitrile

C15H13BrN2 — CID 12925462

IUPAC2-(4-bromoanilino)-2-phenylpropanenitrile
SMILESCC(C#N)(Nc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C15H13BrN2/c1-15(11-17,12-5-3-2-4-6-12)18-14-9-7-13(16)8-10-14/h2-10,18H,1H3
InChIKeyNPVUNGOEKHSORY-UHFFFAOYSA-N
MW301.19 g/mol
LogP4.30
Rot. Bonds3

About 2-(4-bromoanilino)-2-phenylpropanenitrile

2-(4-bromoanilino)-2-phenylpropanenitrile (PubChem CID 12925462) has the molecular formula C15H13BrN2 and a molecular weight of 301.19 g/mol. Its IUPAC name is 2-(4-bromoanilino)-2-phenylpropanenitrile.

Molecular Properties

Compound Name2-(4-bromoanilino)-2-phenylpropanenitrile
PubChem CID12925462
Molecular FormulaC15H13BrN2
Molecular Weight301.19 g/mol
Exact Mass300.03
IUPAC Name2-(4-bromoanilino)-2-phenylpropanenitrile
SMILESCC(C#N)(Nc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C15H13BrN2/c1-15(11-17,12-5-3-2-4-6-12)18-14-9-7-13(16)8-10-14/h2-10,18H,1H3
InChIKeyNPVUNGOEKHSORY-UHFFFAOYSA-N
XLogP4.30
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-2-phenylpropanenitrile?
The IUPAC name of 2-(4-bromoanilino)-2-phenylpropanenitrile (CID 12925462) is 2-(4-bromoanilino)-2-phenylpropanenitrile.
What is the SMILES notation for 2-(4-bromoanilino)-2-phenylpropanenitrile?
The canonical SMILES for 2-(4-bromoanilino)-2-phenylpropanenitrile is CC(C#N)(Nc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 2-(4-bromoanilino)-2-phenylpropanenitrile?
The InChIKey is NPVUNGOEKHSORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2/c1-15(11-17,12-5-3-2-4-6-12)18-14-9-7-13(16)8-10-14/h2-10,18H,1H3.
What are the key properties of 2-(4-bromoanilino)-2-phenylpropanenitrile?
2-(4-bromoanilino)-2-phenylpropanenitrile has a molecular weight of 301.19 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-2-phenylpropanenitrile is sourced from PubChem (CID 12925462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).