3-bromo-4-(2-propylanilino)benzonitrile

C16H15BrN2 — CID 82797891

IUPAC3-bromo-4-(2-propylanilino)benzonitrile
SMILESCCCc1ccccc1Nc1ccc(C#N)cc1Br
InChIInChI=1S/C16H15BrN2/c1-2-5-13-6-3-4-7-15(13)19-16-9-8-12(11-18)10-14(16)17/h3-4,6-10,19H,2,5H2,1H3
InChIKeyPOPGKILKDYONSH-UHFFFAOYSA-N
MW315.21 g/mol
LogP5.02
Rot. Bonds4

About 3-bromo-4-(2-propylanilino)benzonitrile

3-bromo-4-(2-propylanilino)benzonitrile (PubChem CID 82797891) has the molecular formula C16H15BrN2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-bromo-4-(2-propylanilino)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(2-propylanilino)benzonitrile
PubChem CID82797891
Molecular FormulaC16H15BrN2
Molecular Weight315.21 g/mol
Exact Mass314.04
IUPAC Name3-bromo-4-(2-propylanilino)benzonitrile
SMILESCCCc1ccccc1Nc1ccc(C#N)cc1Br
InChIInChI=1S/C16H15BrN2/c1-2-5-13-6-3-4-7-15(13)19-16-9-8-12(11-18)10-14(16)17/h3-4,6-10,19H,2,5H2,1H3
InChIKeyPOPGKILKDYONSH-UHFFFAOYSA-N
XLogP5.02
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.21
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-propylanilino)benzonitrile?
The IUPAC name of 3-bromo-4-(2-propylanilino)benzonitrile (CID 82797891) is 3-bromo-4-(2-propylanilino)benzonitrile.
What is the SMILES notation for 3-bromo-4-(2-propylanilino)benzonitrile?
The canonical SMILES for 3-bromo-4-(2-propylanilino)benzonitrile is CCCc1ccccc1Nc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-(2-propylanilino)benzonitrile?
The InChIKey is POPGKILKDYONSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2/c1-2-5-13-6-3-4-7-15(13)19-16-9-8-12(11-18)10-14(16)17/h3-4,6-10,19H,2,5H2,1H3.
What are the key properties of 3-bromo-4-(2-propylanilino)benzonitrile?
3-bromo-4-(2-propylanilino)benzonitrile has a molecular weight of 315.21 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-propylanilino)benzonitrile is sourced from PubChem (CID 82797891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).