5-bromo-2-(1-phenylbutylamino)benzonitrile

C17H17BrN2 — CID 82708742

IUPAC5-bromo-2-(1-phenylbutylamino)benzonitrile
SMILESCCCC(Nc1ccc(Br)cc1C#N)c1ccccc1
InChIInChI=1S/C17H17BrN2/c1-2-6-16(13-7-4-3-5-8-13)20-17-10-9-15(18)11-14(17)12-19/h3-5,7-11,16,20H,2,6H2,1H3
InChIKeyIMYJDMCPBKISCJ-UHFFFAOYSA-N
MW329.24 g/mol
LogP5.27
Rot. Bonds5

About 5-bromo-2-(1-phenylbutylamino)benzonitrile

5-bromo-2-(1-phenylbutylamino)benzonitrile (PubChem CID 82708742) has the molecular formula C17H17BrN2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 5-bromo-2-(1-phenylbutylamino)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(1-phenylbutylamino)benzonitrile
PubChem CID82708742
Molecular FormulaC17H17BrN2
Molecular Weight329.24 g/mol
Exact Mass328.06
IUPAC Name5-bromo-2-(1-phenylbutylamino)benzonitrile
SMILESCCCC(Nc1ccc(Br)cc1C#N)c1ccccc1
InChIInChI=1S/C17H17BrN2/c1-2-6-16(13-7-4-3-5-8-13)20-17-10-9-15(18)11-14(17)12-19/h3-5,7-11,16,20H,2,6H2,1H3
InChIKeyIMYJDMCPBKISCJ-UHFFFAOYSA-N
XLogP5.27
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.24
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-[(2-cyano-1-phenylethyl)amino]benzonitrile
CID 82707931
5-bromo-2-(4-phenylbutan-2-ylamino)benzonitrile
CID 82708146
2-[1-(3-aminophenyl)ethylamino]-5-bromobenzonitrile
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2-(1-aminohexan-2-ylamino)-5-bromobenzonitrile
CID 114894145
5-bromo-2-[(2-hydroxy-2-phenylethyl)amino]benzonitrile
CID 82708510
5-bromo-2-[1-(4-propylphenyl)ethylamino]benzonitrile
CID 82693493
5-bromo-2-(1-hydroxybutan-2-ylamino)benzonitrile
CID 114893688
2-bromo-3-fluoro-4-(1-phenylpropylamino)benzonitrile
CID 107533581
2-[(4-bromo-2-cyanoanilino)methyl]butanoic acid
CID 114890154
2-(4-bromo-2-cyanoanilino)propanoic acid
CID 82708154
3-(4-bromo-2-chloroanilino)-3-phenylpropanenitrile
CID 62778870
5-bromo-2-[[(2S)-5-hydroxypentan-2-yl]amino]benzonitrile
CID 97350205

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-phenylbutylamino)benzonitrile?
The IUPAC name of 5-bromo-2-(1-phenylbutylamino)benzonitrile (CID 82708742) is 5-bromo-2-(1-phenylbutylamino)benzonitrile.
What is the SMILES notation for 5-bromo-2-(1-phenylbutylamino)benzonitrile?
The canonical SMILES for 5-bromo-2-(1-phenylbutylamino)benzonitrile is CCCC(Nc1ccc(Br)cc1C#N)c1ccccc1.
What is the InChIKey of 5-bromo-2-(1-phenylbutylamino)benzonitrile?
The InChIKey is IMYJDMCPBKISCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2/c1-2-6-16(13-7-4-3-5-8-13)20-17-10-9-15(18)11-14(17)12-19/h3-5,7-11,16,20H,2,6H2,1H3.
What are the key properties of 5-bromo-2-(1-phenylbutylamino)benzonitrile?
5-bromo-2-(1-phenylbutylamino)benzonitrile has a molecular weight of 329.24 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-phenylbutylamino)benzonitrile is sourced from PubChem (CID 82708742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).