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

C16H23N3O — CID 107111403

IUPAC3-methyl-2-(3-piperidin-4-yloxypropylamino)benzonitrile
SMILESCc1cccc(C#N)c1NCCCOC1CCNCC1
InChIInChI=1S/C16H23N3O/c1-13-4-2-5-14(12-17)16(13)19-8-3-11-20-15-6-9-18-10-7-15/h2,4-5,15,18-19H,3,6-11H2,1H3
InChIKeyFCZAMPQGMUXIQV-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.44
Rot. Bonds6

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

3-methyl-2-(3-piperidin-4-yloxypropylamino)benzonitrile (PubChem CID 107111403) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-methyl-2-(3-piperidin-4-yloxypropylamino)benzonitrile.

Molecular Properties

Compound Name3-methyl-2-(3-piperidin-4-yloxypropylamino)benzonitrile
PubChem CID107111403
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name3-methyl-2-(3-piperidin-4-yloxypropylamino)benzonitrile
SMILESCc1cccc(C#N)c1NCCCOC1CCNCC1
InChIInChI=1S/C16H23N3O/c1-13-4-2-5-14(12-17)16(13)19-8-3-11-20-15-6-9-18-10-7-15/h2,4-5,15,18-19H,3,6-11H2,1H3
InChIKeyFCZAMPQGMUXIQV-UHFFFAOYSA-N
XLogP2.44
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.44
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 3-methyl-2-(3-piperidin-4-yloxypropylamino)benzonitrile?
The IUPAC name of 3-methyl-2-(3-piperidin-4-yloxypropylamino)benzonitrile (CID 107111403) is 3-methyl-2-(3-piperidin-4-yloxypropylamino)benzonitrile.
What is the SMILES notation for 3-methyl-2-(3-piperidin-4-yloxypropylamino)benzonitrile?
The canonical SMILES for 3-methyl-2-(3-piperidin-4-yloxypropylamino)benzonitrile is Cc1cccc(C#N)c1NCCCOC1CCNCC1.
What is the InChIKey of 3-methyl-2-(3-piperidin-4-yloxypropylamino)benzonitrile?
The InChIKey is FCZAMPQGMUXIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-13-4-2-5-14(12-17)16(13)19-8-3-11-20-15-6-9-18-10-7-15/h2,4-5,15,18-19H,3,6-11H2,1H3.
What are the key properties of 3-methyl-2-(3-piperidin-4-yloxypropylamino)benzonitrile?
3-methyl-2-(3-piperidin-4-yloxypropylamino)benzonitrile has a molecular weight of 273.38 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-piperidin-4-yloxypropylamino)benzonitrile is sourced from PubChem (CID 107111403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).