3-(piperidin-1-ylmethyl)benzenecarboximidamide

C13H19N3 — CID 24703420

IUPAC3-(piperidin-1-ylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CCCCC2)c1
InChIInChI=1S/C13H19N3/c14-13(15)12-6-4-5-11(9-12)10-16-7-2-1-3-8-16/h4-6,9H,1-3,7-8,10H2,(H3,14,15)
InChIKeySSYQUUOYPACNDI-UHFFFAOYSA-N
MW217.32 g/mol
LogP1.96
Rot. Bonds3

About 3-(piperidin-1-ylmethyl)benzenecarboximidamide

3-(piperidin-1-ylmethyl)benzenecarboximidamide (PubChem CID 24703420) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 3-(piperidin-1-ylmethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-(piperidin-1-ylmethyl)benzenecarboximidamide
PubChem CID24703420
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name3-(piperidin-1-ylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CCCCC2)c1
InChIInChI=1S/C13H19N3/c14-13(15)12-6-4-5-11(9-12)10-16-7-2-1-3-8-16/h4-6,9H,1-3,7-8,10H2,(H3,14,15)
InChIKeySSYQUUOYPACNDI-UHFFFAOYSA-N
XLogP1.96
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(piperidin-1-ylmethyl)benzenecarboximidamide?
The IUPAC name of 3-(piperidin-1-ylmethyl)benzenecarboximidamide (CID 24703420) is 3-(piperidin-1-ylmethyl)benzenecarboximidamide.
What is the SMILES notation for 3-(piperidin-1-ylmethyl)benzenecarboximidamide?
The canonical SMILES for 3-(piperidin-1-ylmethyl)benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN2CCCCC2)c1.
What is the InChIKey of 3-(piperidin-1-ylmethyl)benzenecarboximidamide?
The InChIKey is SSYQUUOYPACNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c14-13(15)12-6-4-5-11(9-12)10-16-7-2-1-3-8-16/h4-6,9H,1-3,7-8,10H2,(H3,14,15).
What are the key properties of 3-(piperidin-1-ylmethyl)benzenecarboximidamide?
3-(piperidin-1-ylmethyl)benzenecarboximidamide has a molecular weight of 217.32 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperidin-1-ylmethyl)benzenecarboximidamide is sourced from PubChem (CID 24703420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).