5-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylamino]pentanenitrile

C20H25N3O — CID 119115265

IUPAC5-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylamino]pentanenitrile
SMILESCc1cc(CNCCCCC#N)cc(C)c1OCc1ccccn1
InChIInChI=1S/C20H25N3O/c1-16-12-18(14-22-10-6-3-5-9-21)13-17(2)20(16)24-15-19-8-4-7-11-23-19/h4,7-8,11-13,22H,3,5-6,10,14-15H2,1-2H3
InChIKeySBLKFHBZAWWHAF-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.06
Rot. Bonds9

About 5-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylamino]pentanenitrile

5-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylamino]pentanenitrile (PubChem CID 119115265) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 5-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylamino]pentanenitrile.

Molecular Properties

Compound Name5-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylamino]pentanenitrile
PubChem CID119115265
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name5-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylamino]pentanenitrile
SMILESCc1cc(CNCCCCC#N)cc(C)c1OCc1ccccn1
InChIInChI=1S/C20H25N3O/c1-16-12-18(14-22-10-6-3-5-9-21)13-17(2)20(16)24-15-19-8-4-7-11-23-19/h4,7-8,11-13,22H,3,5-6,10,14-15H2,1-2H3
InChIKeySBLKFHBZAWWHAF-UHFFFAOYSA-N
XLogP4.06
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
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 5-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylamino]pentanenitrile?
The IUPAC name of 5-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylamino]pentanenitrile (CID 119115265) is 5-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylamino]pentanenitrile.
What is the SMILES notation for 5-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylamino]pentanenitrile?
The canonical SMILES for 5-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylamino]pentanenitrile is Cc1cc(CNCCCCC#N)cc(C)c1OCc1ccccn1.
What is the InChIKey of 5-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylamino]pentanenitrile?
The InChIKey is SBLKFHBZAWWHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-16-12-18(14-22-10-6-3-5-9-21)13-17(2)20(16)24-15-19-8-4-7-11-23-19/h4,7-8,11-13,22H,3,5-6,10,14-15H2,1-2H3.
What are the key properties of 5-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylamino]pentanenitrile?
5-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylamino]pentanenitrile has a molecular weight of 323.44 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylamino]pentanenitrile is sourced from PubChem (CID 119115265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).