3-bromo-4-(2-piperidin-1-ylpropylamino)benzonitrile

C15H20BrN3 — CID 82797280

IUPAC3-bromo-4-(2-piperidin-1-ylpropylamino)benzonitrile
SMILESCC(CNc1ccc(C#N)cc1Br)N1CCCCC1
InChIInChI=1S/C15H20BrN3/c1-12(19-7-3-2-4-8-19)11-18-15-6-5-13(10-17)9-14(15)16/h5-6,9,12,18H,2-4,7-8,11H2,1H3
InChIKeyUVNRCPHWHDOEPS-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.61
Rot. Bonds4

About 3-bromo-4-(2-piperidin-1-ylpropylamino)benzonitrile

3-bromo-4-(2-piperidin-1-ylpropylamino)benzonitrile (PubChem CID 82797280) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is 3-bromo-4-(2-piperidin-1-ylpropylamino)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(2-piperidin-1-ylpropylamino)benzonitrile
PubChem CID82797280
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name3-bromo-4-(2-piperidin-1-ylpropylamino)benzonitrile
SMILESCC(CNc1ccc(C#N)cc1Br)N1CCCCC1
InChIInChI=1S/C15H20BrN3/c1-12(19-7-3-2-4-8-19)11-18-15-6-5-13(10-17)9-14(15)16/h5-6,9,12,18H,2-4,7-8,11H2,1H3
InChIKeyUVNRCPHWHDOEPS-UHFFFAOYSA-N
XLogP3.61
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-(2-piperidin-1-ylpropylamino)benzonitrile
CID 63093620
2-bromo-6-(2-pyrrolidin-1-ylpropylamino)benzonitrile
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2-bromo-N-(2-piperidin-1-ylpropyl)-4-(trifluoromethyl)aniline
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3-bromo-4-(2,3-dimethylbutylamino)benzonitrile
CID 82797095
4-[2-(azepan-1-yl)ethylamino]-3-bromobenzonitrile
CID 82809933
3-bromo-4-[2-(propan-2-ylamino)ethylamino]benzonitrile
CID 82808849
3-fluoro-4-[2-(4-methylpiperazin-1-yl)propylamino]benzonitrile
CID 56788054
3-bromo-4-(prop-2-ynylamino)benzonitrile
CID 63952279
6-(2-pyrrolidin-1-ylpropylamino)pyridine-3-carbonitrile
CID 113222141
3-bromo-4-(2-phenylpropylamino)benzonitrile
CID 43722644
4-methoxy-2-(2-piperidin-1-ylpropylamino)benzonitrile
CID 81299428
3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93270606

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-piperidin-1-ylpropylamino)benzonitrile?
The IUPAC name of 3-bromo-4-(2-piperidin-1-ylpropylamino)benzonitrile (CID 82797280) is 3-bromo-4-(2-piperidin-1-ylpropylamino)benzonitrile.
What is the SMILES notation for 3-bromo-4-(2-piperidin-1-ylpropylamino)benzonitrile?
The canonical SMILES for 3-bromo-4-(2-piperidin-1-ylpropylamino)benzonitrile is CC(CNc1ccc(C#N)cc1Br)N1CCCCC1.
What is the InChIKey of 3-bromo-4-(2-piperidin-1-ylpropylamino)benzonitrile?
The InChIKey is UVNRCPHWHDOEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-12(19-7-3-2-4-8-19)11-18-15-6-5-13(10-17)9-14(15)16/h5-6,9,12,18H,2-4,7-8,11H2,1H3.
What are the key properties of 3-bromo-4-(2-piperidin-1-ylpropylamino)benzonitrile?
3-bromo-4-(2-piperidin-1-ylpropylamino)benzonitrile has a molecular weight of 322.25 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-piperidin-1-ylpropylamino)benzonitrile is sourced from PubChem (CID 82797280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).