2-(piperidin-1-ylmethyl)-1H-benzimidazol-4-amine;trihydrochloride

C13H21Cl3N4 — CID 17336814

IUPAC2-(piperidin-1-ylmethyl)-1H-benzimidazol-4-amine;trihydrochloride
SMILESCl.Cl.Cl.Nc1cccc2[nH]c(CN3CCCCC3)nc12
InChIInChI=1S/C13H18N4.3ClH/c14-10-5-4-6-11-13(10)16-12(15-11)9-17-7-2-1-3-8-17;;;/h4-6H,1-3,7-9,14H2,(H,15,16);3*1H
InChIKeyGWTOEDJBAAOJEL-UHFFFAOYSA-N
MW339.70 g/mol
LogP3.40
Rot. Bonds2

About 2-(piperidin-1-ylmethyl)-1H-benzimidazol-4-amine;trihydrochloride

2-(piperidin-1-ylmethyl)-1H-benzimidazol-4-amine;trihydrochloride (PubChem CID 17336814) has the molecular formula C13H21Cl3N4 and a molecular weight of 339.70 g/mol. Its IUPAC name is 2-(piperidin-1-ylmethyl)-1H-benzimidazol-4-amine;trihydrochloride.

Molecular Properties

Compound Name2-(piperidin-1-ylmethyl)-1H-benzimidazol-4-amine;trihydrochloride
PubChem CID17336814
Molecular FormulaC13H21Cl3N4
Molecular Weight339.70 g/mol
Exact Mass338.08
IUPAC Name2-(piperidin-1-ylmethyl)-1H-benzimidazol-4-amine;trihydrochloride
SMILESCl.Cl.Cl.Nc1cccc2[nH]c(CN3CCCCC3)nc12
InChIInChI=1S/C13H18N4.3ClH/c14-10-5-4-6-11-13(10)16-12(15-11)9-17-7-2-1-3-8-17;;;/h4-6H,1-3,7-9,14H2,(H,15,16);3*1H
InChIKeyGWTOEDJBAAOJEL-UHFFFAOYSA-N
XLogP3.40
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.70
LogP ≤ 53.40
H-Bond Donors ≤ 52
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-(piperidin-1-ylmethyl)-1H-benzimidazol-4-amine;trihydrochloride?
The IUPAC name of 2-(piperidin-1-ylmethyl)-1H-benzimidazol-4-amine;trihydrochloride (CID 17336814) is 2-(piperidin-1-ylmethyl)-1H-benzimidazol-4-amine;trihydrochloride.
What is the SMILES notation for 2-(piperidin-1-ylmethyl)-1H-benzimidazol-4-amine;trihydrochloride?
The canonical SMILES for 2-(piperidin-1-ylmethyl)-1H-benzimidazol-4-amine;trihydrochloride is Cl.Cl.Cl.Nc1cccc2[nH]c(CN3CCCCC3)nc12.
What is the InChIKey of 2-(piperidin-1-ylmethyl)-1H-benzimidazol-4-amine;trihydrochloride?
The InChIKey is GWTOEDJBAAOJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4.3ClH/c14-10-5-4-6-11-13(10)16-12(15-11)9-17-7-2-1-3-8-17;;;/h4-6H,1-3,7-9,14H2,(H,15,16);3*1H.
What are the key properties of 2-(piperidin-1-ylmethyl)-1H-benzimidazol-4-amine;trihydrochloride?
2-(piperidin-1-ylmethyl)-1H-benzimidazol-4-amine;trihydrochloride has a molecular weight of 339.70 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidin-1-ylmethyl)-1H-benzimidazol-4-amine;trihydrochloride is sourced from PubChem (CID 17336814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).