2-chloro-6-(3-piperidin-4-yloxypropylamino)benzonitrile

C15H20ClN3O — CID 63871017

IUPAC2-chloro-6-(3-piperidin-4-yloxypropylamino)benzonitrile
SMILESN#Cc1c(Cl)cccc1NCCCOC1CCNCC1
InChIInChI=1S/C15H20ClN3O/c16-14-3-1-4-15(13(14)11-17)19-7-2-10-20-12-5-8-18-9-6-12/h1,3-4,12,18-19H,2,5-10H2
InChIKeyQPZIOLKJYKLKKQ-UHFFFAOYSA-N
MW293.80 g/mol
LogP2.78
Rot. Bonds6

About 2-chloro-6-(3-piperidin-4-yloxypropylamino)benzonitrile

2-chloro-6-(3-piperidin-4-yloxypropylamino)benzonitrile (PubChem CID 63871017) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is 2-chloro-6-(3-piperidin-4-yloxypropylamino)benzonitrile.

Molecular Properties

Compound Name2-chloro-6-(3-piperidin-4-yloxypropylamino)benzonitrile
PubChem CID63871017
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name2-chloro-6-(3-piperidin-4-yloxypropylamino)benzonitrile
SMILESN#Cc1c(Cl)cccc1NCCCOC1CCNCC1
InChIInChI=1S/C15H20ClN3O/c16-14-3-1-4-15(13(14)11-17)19-7-2-10-20-12-5-8-18-9-6-12/h1,3-4,12,18-19H,2,5-10H2
InChIKeyQPZIOLKJYKLKKQ-UHFFFAOYSA-N
XLogP2.78
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3-piperidin-4-yloxypropylamino)benzonitrile?
The IUPAC name of 2-chloro-6-(3-piperidin-4-yloxypropylamino)benzonitrile (CID 63871017) is 2-chloro-6-(3-piperidin-4-yloxypropylamino)benzonitrile.
What is the SMILES notation for 2-chloro-6-(3-piperidin-4-yloxypropylamino)benzonitrile?
The canonical SMILES for 2-chloro-6-(3-piperidin-4-yloxypropylamino)benzonitrile is N#Cc1c(Cl)cccc1NCCCOC1CCNCC1.
What is the InChIKey of 2-chloro-6-(3-piperidin-4-yloxypropylamino)benzonitrile?
The InChIKey is QPZIOLKJYKLKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c16-14-3-1-4-15(13(14)11-17)19-7-2-10-20-12-5-8-18-9-6-12/h1,3-4,12,18-19H,2,5-10H2.
What are the key properties of 2-chloro-6-(3-piperidin-4-yloxypropylamino)benzonitrile?
2-chloro-6-(3-piperidin-4-yloxypropylamino)benzonitrile has a molecular weight of 293.80 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3-piperidin-4-yloxypropylamino)benzonitrile is sourced from PubChem (CID 63871017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).