5-amino-2-[(1,3-dimethylpiperidin-4-yl)amino]benzonitrile

C14H20N4 — CID 114503043

IUPAC5-amino-2-[(1,3-dimethylpiperidin-4-yl)amino]benzonitrile
SMILESCC1CN(C)CCC1Nc1ccc(N)cc1C#N
InChIInChI=1S/C14H20N4/c1-10-9-18(2)6-5-13(10)17-14-4-3-12(16)7-11(14)8-15/h3-4,7,10,13,17H,5-6,9,16H2,1-2H3
InChIKeySSKJSFDHWHICPL-UHFFFAOYSA-N
MW244.34 g/mol
LogP1.89
Rot. Bonds2

About 5-amino-2-[(1,3-dimethylpiperidin-4-yl)amino]benzonitrile

5-amino-2-[(1,3-dimethylpiperidin-4-yl)amino]benzonitrile (PubChem CID 114503043) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is 5-amino-2-[(1,3-dimethylpiperidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[(1,3-dimethylpiperidin-4-yl)amino]benzonitrile
PubChem CID114503043
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC Name5-amino-2-[(1,3-dimethylpiperidin-4-yl)amino]benzonitrile
SMILESCC1CN(C)CCC1Nc1ccc(N)cc1C#N
InChIInChI=1S/C14H20N4/c1-10-9-18(2)6-5-13(10)17-14-4-3-12(16)7-11(14)8-15/h3-4,7,10,13,17H,5-6,9,16H2,1-2H3
InChIKeySSKJSFDHWHICPL-UHFFFAOYSA-N
XLogP1.89
TPSA65.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(1,3-dimethylpiperidin-4-yl)amino]benzonitrile?
The IUPAC name of 5-amino-2-[(1,3-dimethylpiperidin-4-yl)amino]benzonitrile (CID 114503043) is 5-amino-2-[(1,3-dimethylpiperidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 5-amino-2-[(1,3-dimethylpiperidin-4-yl)amino]benzonitrile?
The canonical SMILES for 5-amino-2-[(1,3-dimethylpiperidin-4-yl)amino]benzonitrile is CC1CN(C)CCC1Nc1ccc(N)cc1C#N.
What is the InChIKey of 5-amino-2-[(1,3-dimethylpiperidin-4-yl)amino]benzonitrile?
The InChIKey is SSKJSFDHWHICPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4/c1-10-9-18(2)6-5-13(10)17-14-4-3-12(16)7-11(14)8-15/h3-4,7,10,13,17H,5-6,9,16H2,1-2H3.
What are the key properties of 5-amino-2-[(1,3-dimethylpiperidin-4-yl)amino]benzonitrile?
5-amino-2-[(1,3-dimethylpiperidin-4-yl)amino]benzonitrile has a molecular weight of 244.34 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(1,3-dimethylpiperidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 114503043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).