5-amino-2-chloro-4-[2-(4-hydroxybutyl)piperidin-1-yl]benzonitrile

C16H22ClN3O — CID 163219897

IUPAC5-amino-2-chloro-4-[2-(4-hydroxybutyl)piperidin-1-yl]benzonitrile
SMILESN#Cc1cc(N)c(N2CCCCC2CCCCO)cc1Cl
InChIInChI=1S/C16H22ClN3O/c17-14-10-16(15(19)9-12(14)11-18)20-7-3-1-5-13(20)6-2-4-8-21/h9-10,13,21H,1-8,19H2
InChIKeyKFCMDTFZLIRVMO-UHFFFAOYSA-N
MW307.83 g/mol
LogP3.32
Rot. Bonds5

About 5-amino-2-chloro-4-[2-(4-hydroxybutyl)piperidin-1-yl]benzonitrile

5-amino-2-chloro-4-[2-(4-hydroxybutyl)piperidin-1-yl]benzonitrile (PubChem CID 163219897) has the molecular formula C16H22ClN3O and a molecular weight of 307.83 g/mol. Its IUPAC name is 5-amino-2-chloro-4-[2-(4-hydroxybutyl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-amino-2-chloro-4-[2-(4-hydroxybutyl)piperidin-1-yl]benzonitrile
PubChem CID163219897
Molecular FormulaC16H22ClN3O
Molecular Weight307.83 g/mol
Exact Mass307.15
IUPAC Name5-amino-2-chloro-4-[2-(4-hydroxybutyl)piperidin-1-yl]benzonitrile
SMILESN#Cc1cc(N)c(N2CCCCC2CCCCO)cc1Cl
InChIInChI=1S/C16H22ClN3O/c17-14-10-16(15(19)9-12(14)11-18)20-7-3-1-5-13(20)6-2-4-8-21/h9-10,13,21H,1-8,19H2
InChIKeyKFCMDTFZLIRVMO-UHFFFAOYSA-N
XLogP3.32
TPSA73.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.83
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-chloro-4-[2-(4-hydroxybutyl)piperidin-1-yl]benzonitrile?
The IUPAC name of 5-amino-2-chloro-4-[2-(4-hydroxybutyl)piperidin-1-yl]benzonitrile (CID 163219897) is 5-amino-2-chloro-4-[2-(4-hydroxybutyl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 5-amino-2-chloro-4-[2-(4-hydroxybutyl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 5-amino-2-chloro-4-[2-(4-hydroxybutyl)piperidin-1-yl]benzonitrile is N#Cc1cc(N)c(N2CCCCC2CCCCO)cc1Cl.
What is the InChIKey of 5-amino-2-chloro-4-[2-(4-hydroxybutyl)piperidin-1-yl]benzonitrile?
The InChIKey is KFCMDTFZLIRVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c17-14-10-16(15(19)9-12(14)11-18)20-7-3-1-5-13(20)6-2-4-8-21/h9-10,13,21H,1-8,19H2.
What are the key properties of 5-amino-2-chloro-4-[2-(4-hydroxybutyl)piperidin-1-yl]benzonitrile?
5-amino-2-chloro-4-[2-(4-hydroxybutyl)piperidin-1-yl]benzonitrile has a molecular weight of 307.83 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-chloro-4-[2-(4-hydroxybutyl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 163219897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).