3-bromo-4-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile

C16H22BrN3 — CID 82797715

IUPAC3-bromo-4-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile
SMILESCC1CCCCN1CCCNc1ccc(C#N)cc1Br
InChIInChI=1S/C16H22BrN3/c1-13-5-2-3-9-20(13)10-4-8-19-16-7-6-14(12-18)11-15(16)17/h6-7,11,13,19H,2-5,8-10H2,1H3
InChIKeyXBDHTONBISZNDO-UHFFFAOYSA-N
MW336.28 g/mol
LogP4.00
Rot. Bonds5

About 3-bromo-4-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile

3-bromo-4-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile (PubChem CID 82797715) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 3-bromo-4-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile
PubChem CID82797715
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name3-bromo-4-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile
SMILESCC1CCCCN1CCCNc1ccc(C#N)cc1Br
InChIInChI=1S/C16H22BrN3/c1-13-5-2-3-9-20(13)10-4-8-19-16-7-6-14(12-18)11-15(16)17/h6-7,11,13,19H,2-5,8-10H2,1H3
InChIKeyXBDHTONBISZNDO-UHFFFAOYSA-N
XLogP4.00
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile
CID 62494322
3-chloro-4-[[3-(2-methylpiperidin-1-yl)propylamino]methyl]benzonitrile
CID 102663857
3-bromo-4-[3-(cyclopropylamino)propylamino]benzonitrile
CID 82809732
4-[2-(azepan-1-yl)ethylamino]-3-bromobenzonitrile
CID 82809933
4-cyano-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9472549
4-cyano-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9472553
3-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 106024719
3-bromo-4-(propylamino)benzonitrile
CID 43722910
3-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]benzonitrile
CID 82798004
3-bromo-4-[2-(propan-2-ylamino)ethylamino]benzonitrile
CID 82808849
N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
CID 43080890
3-bromo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile
CID 104973065

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile (CID 82797715) is 3-bromo-4-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile is CC1CCCCN1CCCNc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile?
The InChIKey is XBDHTONBISZNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-13-5-2-3-9-20(13)10-4-8-19-16-7-6-14(12-18)11-15(16)17/h6-7,11,13,19H,2-5,8-10H2,1H3.
What are the key properties of 3-bromo-4-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile?
3-bromo-4-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile has a molecular weight of 336.28 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile is sourced from PubChem (CID 82797715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).