2-methyl-4-(2-piperidin-4-yloxyethylamino)benzonitrile

C15H21N3O — CID 81278669

IUPAC2-methyl-4-(2-piperidin-4-yloxyethylamino)benzonitrile
SMILESCc1cc(NCCOC2CCNCC2)ccc1C#N
InChIInChI=1S/C15H21N3O/c1-12-10-14(3-2-13(12)11-16)18-8-9-19-15-4-6-17-7-5-15/h2-3,10,15,17-18H,4-9H2,1H3
InChIKeyWKJGCEWWLDJUEO-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.05
Rot. Bonds5

About 2-methyl-4-(2-piperidin-4-yloxyethylamino)benzonitrile

2-methyl-4-(2-piperidin-4-yloxyethylamino)benzonitrile (PubChem CID 81278669) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-methyl-4-(2-piperidin-4-yloxyethylamino)benzonitrile.

Molecular Properties

Compound Name2-methyl-4-(2-piperidin-4-yloxyethylamino)benzonitrile
PubChem CID81278669
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-methyl-4-(2-piperidin-4-yloxyethylamino)benzonitrile
SMILESCc1cc(NCCOC2CCNCC2)ccc1C#N
InChIInChI=1S/C15H21N3O/c1-12-10-14(3-2-13(12)11-16)18-8-9-19-15-4-6-17-7-5-15/h2-3,10,15,17-18H,4-9H2,1H3
InChIKeyWKJGCEWWLDJUEO-UHFFFAOYSA-N
XLogP2.05
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(2-piperidin-4-yloxyethylamino)benzonitrile
CID 63869672
2-methyl-4-(2-propan-2-yloxyethylamino)benzonitrile
CID 104761629
3-methyl-2-(3-piperidin-4-yloxypropylamino)benzonitrile
CID 107111403
2-methyl-4-[3-(2-methylpropoxy)propylamino]benzonitrile
CID 114097999
3,5-difluoro-4-(2-piperidin-4-yloxyethylamino)benzonitrile
CID 81293460
4-(4-methoxybutylamino)-2-methylbenzonitrile
CID 81273563
4-chloro-2-(3-piperidin-4-yloxypropylamino)benzonitrile
CID 63869174
2-methyl-4-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 81273129
4-N-(2-cyclopentyloxyethyl)-2-methylbenzene-1,4-diamine
CID 63826013
2-methyl-4-piperidin-4-ylbenzonitrile
CID 68519777
2-methyl-4-(2-phenylethylamino)benzonitrile
CID 81273543
3-nitro-2-(2-piperidin-4-yloxyethylamino)pyridine-4-carbonitrile
CID 82795197

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-piperidin-4-yloxyethylamino)benzonitrile?
The IUPAC name of 2-methyl-4-(2-piperidin-4-yloxyethylamino)benzonitrile (CID 81278669) is 2-methyl-4-(2-piperidin-4-yloxyethylamino)benzonitrile.
What is the SMILES notation for 2-methyl-4-(2-piperidin-4-yloxyethylamino)benzonitrile?
The canonical SMILES for 2-methyl-4-(2-piperidin-4-yloxyethylamino)benzonitrile is Cc1cc(NCCOC2CCNCC2)ccc1C#N.
What is the InChIKey of 2-methyl-4-(2-piperidin-4-yloxyethylamino)benzonitrile?
The InChIKey is WKJGCEWWLDJUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-12-10-14(3-2-13(12)11-16)18-8-9-19-15-4-6-17-7-5-15/h2-3,10,15,17-18H,4-9H2,1H3.
What are the key properties of 2-methyl-4-(2-piperidin-4-yloxyethylamino)benzonitrile?
2-methyl-4-(2-piperidin-4-yloxyethylamino)benzonitrile has a molecular weight of 259.35 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-piperidin-4-yloxyethylamino)benzonitrile is sourced from PubChem (CID 81278669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).