1-benzylbenzimidazol-5-amine;trihydrochloride

C14H16Cl3N3 — CID 53422372

IUPAC1-benzylbenzimidazol-5-amine;trihydrochloride
SMILESCl.Cl.Cl.Nc1ccc2c(c1)ncn2Cc1ccccc1
InChIInChI=1S/C14H13N3.3ClH/c15-12-6-7-14-13(8-12)16-10-17(14)9-11-4-2-1-3-5-11;;;/h1-8,10H,9,15H2;3*1H
InChIKeyBFXMUAUUDBBROO-UHFFFAOYSA-N
MW332.66 g/mol
LogP3.93
Rot. Bonds2

About 1-benzylbenzimidazol-5-amine;trihydrochloride

1-benzylbenzimidazol-5-amine;trihydrochloride (PubChem CID 53422372) has the molecular formula C14H16Cl3N3 and a molecular weight of 332.66 g/mol. Its IUPAC name is 1-benzylbenzimidazol-5-amine;trihydrochloride.

Molecular Properties

Compound Name1-benzylbenzimidazol-5-amine;trihydrochloride
PubChem CID53422372
Molecular FormulaC14H16Cl3N3
Molecular Weight332.66 g/mol
Exact Mass331.04
IUPAC Name1-benzylbenzimidazol-5-amine;trihydrochloride
SMILESCl.Cl.Cl.Nc1ccc2c(c1)ncn2Cc1ccccc1
InChIInChI=1S/C14H13N3.3ClH/c15-12-6-7-14-13(8-12)16-10-17(14)9-11-4-2-1-3-5-11;;;/h1-8,10H,9,15H2;3*1H
InChIKeyBFXMUAUUDBBROO-UHFFFAOYSA-N
XLogP3.93
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.66
LogP ≤ 53.93
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 1-benzylbenzimidazol-5-amine;trihydrochloride?
The IUPAC name of 1-benzylbenzimidazol-5-amine;trihydrochloride (CID 53422372) is 1-benzylbenzimidazol-5-amine;trihydrochloride.
What is the SMILES notation for 1-benzylbenzimidazol-5-amine;trihydrochloride?
The canonical SMILES for 1-benzylbenzimidazol-5-amine;trihydrochloride is Cl.Cl.Cl.Nc1ccc2c(c1)ncn2Cc1ccccc1.
What is the InChIKey of 1-benzylbenzimidazol-5-amine;trihydrochloride?
The InChIKey is BFXMUAUUDBBROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3.3ClH/c15-12-6-7-14-13(8-12)16-10-17(14)9-11-4-2-1-3-5-11;;;/h1-8,10H,9,15H2;3*1H.
What are the key properties of 1-benzylbenzimidazol-5-amine;trihydrochloride?
1-benzylbenzimidazol-5-amine;trihydrochloride has a molecular weight of 332.66 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylbenzimidazol-5-amine;trihydrochloride is sourced from PubChem (CID 53422372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).