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

C15H20ClN3O — CID 63869174

IUPAC4-chloro-2-(3-piperidin-4-yloxypropylamino)benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCCCOC1CCNCC1
InChIInChI=1S/C15H20ClN3O/c16-13-3-2-12(11-17)15(10-13)19-6-1-9-20-14-4-7-18-8-5-14/h2-3,10,14,18-19H,1,4-9H2
InChIKeyGHCXDBOWCAELJX-UHFFFAOYSA-N
MW293.80 g/mol
LogP2.78
Rot. Bonds6

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

4-chloro-2-(3-piperidin-4-yloxypropylamino)benzonitrile (PubChem CID 63869174) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is 4-chloro-2-(3-piperidin-4-yloxypropylamino)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(3-piperidin-4-yloxypropylamino)benzonitrile
PubChem CID63869174
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name4-chloro-2-(3-piperidin-4-yloxypropylamino)benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCCCOC1CCNCC1
InChIInChI=1S/C15H20ClN3O/c16-13-3-2-12(11-17)15(10-13)19-6-1-9-20-14-4-7-18-8-5-14/h2-3,10,14,18-19H,1,4-9H2
InChIKeyGHCXDBOWCAELJX-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 4-chloro-2-(3-piperidin-4-yloxypropylamino)benzonitrile?
The IUPAC name of 4-chloro-2-(3-piperidin-4-yloxypropylamino)benzonitrile (CID 63869174) is 4-chloro-2-(3-piperidin-4-yloxypropylamino)benzonitrile.
What is the SMILES notation for 4-chloro-2-(3-piperidin-4-yloxypropylamino)benzonitrile?
The canonical SMILES for 4-chloro-2-(3-piperidin-4-yloxypropylamino)benzonitrile is N#Cc1ccc(Cl)cc1NCCCOC1CCNCC1.
What is the InChIKey of 4-chloro-2-(3-piperidin-4-yloxypropylamino)benzonitrile?
The InChIKey is GHCXDBOWCAELJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c16-13-3-2-12(11-17)15(10-13)19-6-1-9-20-14-4-7-18-8-5-14/h2-3,10,14,18-19H,1,4-9H2.
What are the key properties of 4-chloro-2-(3-piperidin-4-yloxypropylamino)benzonitrile?
4-chloro-2-(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 4-chloro-2-(3-piperidin-4-yloxypropylamino)benzonitrile is sourced from PubChem (CID 63869174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).