4-methyl-3-(piperidin-3-ylamino)benzonitrile

C13H17N3 — CID 62103565

IUPAC4-methyl-3-(piperidin-3-ylamino)benzonitrile
SMILESCc1ccc(C#N)cc1NC1CCCNC1
InChIInChI=1S/C13H17N3/c1-10-4-5-11(8-14)7-13(10)16-12-3-2-6-15-9-12/h4-5,7,12,15-16H,2-3,6,9H2,1H3
InChIKeyYOEHXTNRXAQGQX-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.03
Rot. Bonds2

About 4-methyl-3-(piperidin-3-ylamino)benzonitrile

4-methyl-3-(piperidin-3-ylamino)benzonitrile (PubChem CID 62103565) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 4-methyl-3-(piperidin-3-ylamino)benzonitrile.

Molecular Properties

Compound Name4-methyl-3-(piperidin-3-ylamino)benzonitrile
PubChem CID62103565
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name4-methyl-3-(piperidin-3-ylamino)benzonitrile
SMILESCc1ccc(C#N)cc1NC1CCCNC1
InChIInChI=1S/C13H17N3/c1-10-4-5-11(8-14)7-13(10)16-12-3-2-6-15-9-12/h4-5,7,12,15-16H,2-3,6,9H2,1H3
InChIKeyYOEHXTNRXAQGQX-UHFFFAOYSA-N
XLogP2.03
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(piperidin-3-ylamino)benzonitrile?
The IUPAC name of 4-methyl-3-(piperidin-3-ylamino)benzonitrile (CID 62103565) is 4-methyl-3-(piperidin-3-ylamino)benzonitrile.
What is the SMILES notation for 4-methyl-3-(piperidin-3-ylamino)benzonitrile?
The canonical SMILES for 4-methyl-3-(piperidin-3-ylamino)benzonitrile is Cc1ccc(C#N)cc1NC1CCCNC1.
What is the InChIKey of 4-methyl-3-(piperidin-3-ylamino)benzonitrile?
The InChIKey is YOEHXTNRXAQGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-10-4-5-11(8-14)7-13(10)16-12-3-2-6-15-9-12/h4-5,7,12,15-16H,2-3,6,9H2,1H3.
What are the key properties of 4-methyl-3-(piperidin-3-ylamino)benzonitrile?
4-methyl-3-(piperidin-3-ylamino)benzonitrile has a molecular weight of 215.30 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(piperidin-3-ylamino)benzonitrile is sourced from PubChem (CID 62103565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).