5-bromo-2-(4-phenylbutan-2-ylamino)benzonitrile

C17H17BrN2 — CID 82708146

IUPAC5-bromo-2-(4-phenylbutan-2-ylamino)benzonitrile
SMILESCC(CCc1ccccc1)Nc1ccc(Br)cc1C#N
InChIInChI=1S/C17H17BrN2/c1-13(7-8-14-5-3-2-4-6-14)20-17-10-9-16(18)11-15(17)12-19/h2-6,9-11,13,20H,7-8H2,1H3
InChIKeyLQQQHHZANWXDPA-UHFFFAOYSA-N
MW329.24 g/mol
LogP4.75
Rot. Bonds5

About 5-bromo-2-(4-phenylbutan-2-ylamino)benzonitrile

5-bromo-2-(4-phenylbutan-2-ylamino)benzonitrile (PubChem CID 82708146) has the molecular formula C17H17BrN2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 5-bromo-2-(4-phenylbutan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(4-phenylbutan-2-ylamino)benzonitrile
PubChem CID82708146
Molecular FormulaC17H17BrN2
Molecular Weight329.24 g/mol
Exact Mass328.06
IUPAC Name5-bromo-2-(4-phenylbutan-2-ylamino)benzonitrile
SMILESCC(CCc1ccccc1)Nc1ccc(Br)cc1C#N
InChIInChI=1S/C17H17BrN2/c1-13(7-8-14-5-3-2-4-6-14)20-17-10-9-16(18)11-15(17)12-19/h2-6,9-11,13,20H,7-8H2,1H3
InChIKeyLQQQHHZANWXDPA-UHFFFAOYSA-N
XLogP4.75
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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4-bromo-2-[4-(3-methylphenyl)butan-2-ylamino]benzonitrile
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CID 133498329
5-bromo-2-(1-phenylbutylamino)benzonitrile
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2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile
CID 86696509
2-(4-bromo-2-cyanoanilino)propanoic acid
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5-bromo-2-[(2-cyano-1-phenylethyl)amino]benzonitrile
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5-bromo-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-phenylbutan-2-ylamino)benzonitrile?
The IUPAC name of 5-bromo-2-(4-phenylbutan-2-ylamino)benzonitrile (CID 82708146) is 5-bromo-2-(4-phenylbutan-2-ylamino)benzonitrile.
What is the SMILES notation for 5-bromo-2-(4-phenylbutan-2-ylamino)benzonitrile?
The canonical SMILES for 5-bromo-2-(4-phenylbutan-2-ylamino)benzonitrile is CC(CCc1ccccc1)Nc1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-(4-phenylbutan-2-ylamino)benzonitrile?
The InChIKey is LQQQHHZANWXDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2/c1-13(7-8-14-5-3-2-4-6-14)20-17-10-9-16(18)11-15(17)12-19/h2-6,9-11,13,20H,7-8H2,1H3.
What are the key properties of 5-bromo-2-(4-phenylbutan-2-ylamino)benzonitrile?
5-bromo-2-(4-phenylbutan-2-ylamino)benzonitrile has a molecular weight of 329.24 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-phenylbutan-2-ylamino)benzonitrile is sourced from PubChem (CID 82708146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).