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

C16H15BrN2 — CID 43722644

IUPAC3-bromo-4-(2-phenylpropylamino)benzonitrile
SMILESCC(CNc1ccc(C#N)cc1Br)c1ccccc1
InChIInChI=1S/C16H15BrN2/c1-12(14-5-3-2-4-6-14)11-19-16-8-7-13(10-18)9-15(16)17/h2-9,12,19H,11H2,1H3
InChIKeyPHRFCDOOXCUTAI-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.54
Rot. Bonds4

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

3-bromo-4-(2-phenylpropylamino)benzonitrile (PubChem CID 43722644) has the molecular formula C16H15BrN2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-bromo-4-(2-phenylpropylamino)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(2-phenylpropylamino)benzonitrile
PubChem CID43722644
Molecular FormulaC16H15BrN2
Molecular Weight315.21 g/mol
Exact Mass314.04
IUPAC Name3-bromo-4-(2-phenylpropylamino)benzonitrile
SMILESCC(CNc1ccc(C#N)cc1Br)c1ccccc1
InChIInChI=1S/C16H15BrN2/c1-12(14-5-3-2-4-6-14)11-19-16-8-7-13(10-18)9-15(16)17/h2-9,12,19H,11H2,1H3
InChIKeyPHRFCDOOXCUTAI-UHFFFAOYSA-N
XLogP4.54
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-(2,3-dimethylbutylamino)benzonitrile
CID 82797095
4-nitro-3-(2-phenylpropylamino)benzonitrile
CID 104713844
3-bromo-4-(3-phenylprop-2-ynylamino)benzonitrile
CID 107789761
3-bromo-4-[2-(propan-2-ylamino)ethylamino]benzonitrile
CID 82808849
3-bromo-4-(1-phenylpropan-2-ylamino)benzonitrile
CID 78943845
3-bromo-4-(propylamino)benzonitrile
CID 43722910
3-bromo-4-(prop-2-ynylamino)benzonitrile
CID 63952279
3-bromo-4-(2-piperidin-1-ylpropylamino)benzonitrile
CID 82797280
5-bromo-2,4-difluoro-N-(2-phenylpropyl)aniline
CID 102853196
3-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
CID 82713076
3-bromo-4-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
CID 82712882
3-bromo-4-[(2,2-difluoro-2-phenylethyl)amino]benzonitrile
CID 107789820

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-phenylpropylamino)benzonitrile?
The IUPAC name of 3-bromo-4-(2-phenylpropylamino)benzonitrile (CID 43722644) is 3-bromo-4-(2-phenylpropylamino)benzonitrile.
What is the SMILES notation for 3-bromo-4-(2-phenylpropylamino)benzonitrile?
The canonical SMILES for 3-bromo-4-(2-phenylpropylamino)benzonitrile is CC(CNc1ccc(C#N)cc1Br)c1ccccc1.
What is the InChIKey of 3-bromo-4-(2-phenylpropylamino)benzonitrile?
The InChIKey is PHRFCDOOXCUTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2/c1-12(14-5-3-2-4-6-14)11-19-16-8-7-13(10-18)9-15(16)17/h2-9,12,19H,11H2,1H3.
What are the key properties of 3-bromo-4-(2-phenylpropylamino)benzonitrile?
3-bromo-4-(2-phenylpropylamino)benzonitrile has a molecular weight of 315.21 g/mol, XLogP of 4.54, 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-phenylpropylamino)benzonitrile is sourced from PubChem (CID 43722644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).