2-amino-5-(piperidin-1-ylmethyl)benzonitrile

C13H17N3 — CID 123661716

IUPAC2-amino-5-(piperidin-1-ylmethyl)benzonitrile
SMILESN#Cc1cc(CN2CCCCC2)ccc1N
InChIInChI=1S/C13H17N3/c14-9-12-8-11(4-5-13(12)15)10-16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,10,15H2
InChIKeySAXMCLOTZRVVGO-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.13
Rot. Bonds2

About 2-amino-5-(piperidin-1-ylmethyl)benzonitrile

2-amino-5-(piperidin-1-ylmethyl)benzonitrile (PubChem CID 123661716) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 2-amino-5-(piperidin-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name2-amino-5-(piperidin-1-ylmethyl)benzonitrile
PubChem CID123661716
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name2-amino-5-(piperidin-1-ylmethyl)benzonitrile
SMILESN#Cc1cc(CN2CCCCC2)ccc1N
InChIInChI=1S/C13H17N3/c14-9-12-8-11(4-5-13(12)15)10-16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,10,15H2
InChIKeySAXMCLOTZRVVGO-UHFFFAOYSA-N
XLogP2.13
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(piperidin-1-ylmethyl)benzonitrile?
The IUPAC name of 2-amino-5-(piperidin-1-ylmethyl)benzonitrile (CID 123661716) is 2-amino-5-(piperidin-1-ylmethyl)benzonitrile.
What is the SMILES notation for 2-amino-5-(piperidin-1-ylmethyl)benzonitrile?
The canonical SMILES for 2-amino-5-(piperidin-1-ylmethyl)benzonitrile is N#Cc1cc(CN2CCCCC2)ccc1N.
What is the InChIKey of 2-amino-5-(piperidin-1-ylmethyl)benzonitrile?
The InChIKey is SAXMCLOTZRVVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c14-9-12-8-11(4-5-13(12)15)10-16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,10,15H2.
What are the key properties of 2-amino-5-(piperidin-1-ylmethyl)benzonitrile?
2-amino-5-(piperidin-1-ylmethyl)benzonitrile has a molecular weight of 215.30 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(piperidin-1-ylmethyl)benzonitrile is sourced from PubChem (CID 123661716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).