5-chloro-2-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile

C16H22ClN3 — CID 62494322

IUPAC5-chloro-2-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile
SMILESCC1CCCCN1CCCNc1ccc(Cl)cc1C#N
InChIInChI=1S/C16H22ClN3/c1-13-5-2-3-9-20(13)10-4-8-19-16-7-6-15(17)11-14(16)12-18/h6-7,11,13,19H,2-5,8-10H2,1H3
InChIKeyALMACKNCYMBDRJ-UHFFFAOYSA-N
MW291.83 g/mol
LogP3.89
Rot. Bonds5

About 5-chloro-2-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile

5-chloro-2-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile (PubChem CID 62494322) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 5-chloro-2-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile
PubChem CID62494322
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name5-chloro-2-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile
SMILESCC1CCCCN1CCCNc1ccc(Cl)cc1C#N
InChIInChI=1S/C16H22ClN3/c1-13-5-2-3-9-20(13)10-4-8-19-16-7-6-15(17)11-14(16)12-18/h6-7,11,13,19H,2-5,8-10H2,1H3
InChIKeyALMACKNCYMBDRJ-UHFFFAOYSA-N
XLogP3.89
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 53.89
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-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
CID 115469571
3-bromo-4-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile
CID 82797715
5-chloro-2-[2-(cycloheptylamino)ethylamino]benzonitrile
CID 115306630
5-chloro-2-(3-cyclopentyloxypropylamino)benzonitrile
CID 133286015
N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
CID 43080890
3-chloro-4-[[3-(2-methylpiperidin-1-yl)propylamino]methyl]benzonitrile
CID 102663857
N-(5-chloro-2-cyanophenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 2697936
2-chloro-6-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid
CID 62710949
5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile
CID 62492983
4-iodo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
CID 66065862
5-chloro-2-[3-(1-methylpyrazol-4-yl)propylamino]benzonitrile
CID 133286162
5-chloro-2-[2-(methylamino)ethylamino]benzonitrile
CID 62658191

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile?
The IUPAC name of 5-chloro-2-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile (CID 62494322) is 5-chloro-2-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile?
The canonical SMILES for 5-chloro-2-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile is CC1CCCCN1CCCNc1ccc(Cl)cc1C#N.
What is the InChIKey of 5-chloro-2-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile?
The InChIKey is ALMACKNCYMBDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-13-5-2-3-9-20(13)10-4-8-19-16-7-6-15(17)11-14(16)12-18/h6-7,11,13,19H,2-5,8-10H2,1H3.
What are the key properties of 5-chloro-2-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile?
5-chloro-2-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile has a molecular weight of 291.83 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile is sourced from PubChem (CID 62494322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).