4-(3H-benzo[e]benzimidazol-2-yl)aniline;hydrochloride

C17H14ClN3 — CID 24747023

IUPAC4-(3H-benzo[e]benzimidazol-2-yl)aniline;hydrochloride
SMILESCl.Nc1ccc(-c2nc3c(ccc4ccccc43)[nH]2)cc1
InChIInChI=1S/C17H13N3.ClH/c18-13-8-5-12(6-9-13)17-19-15-10-7-11-3-1-2-4-14(11)16(15)20-17;/h1-10H,18H2,(H,19,20);1H
InChIKeyQVRRIAIRRRODLE-UHFFFAOYSA-N
MW295.77 g/mol
LogP4.39
Rot. Bonds1

About 4-(3H-benzo[e]benzimidazol-2-yl)aniline;hydrochloride

4-(3H-benzo[e]benzimidazol-2-yl)aniline;hydrochloride (PubChem CID 24747023) has the molecular formula C17H14ClN3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 4-(3H-benzo[e]benzimidazol-2-yl)aniline;hydrochloride.

Molecular Properties

Compound Name4-(3H-benzo[e]benzimidazol-2-yl)aniline;hydrochloride
PubChem CID24747023
Molecular FormulaC17H14ClN3
Molecular Weight295.77 g/mol
Exact Mass295.09
IUPAC Name4-(3H-benzo[e]benzimidazol-2-yl)aniline;hydrochloride
SMILESCl.Nc1ccc(-c2nc3c(ccc4ccccc43)[nH]2)cc1
InChIInChI=1S/C17H13N3.ClH/c18-13-8-5-12(6-9-13)17-19-15-10-7-11-3-1-2-4-14(11)16(15)20-17;/h1-10H,18H2,(H,19,20);1H
InChIKeyQVRRIAIRRRODLE-UHFFFAOYSA-N
XLogP4.39
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3H-benzo[e]benzimidazol-2-yl)aniline;hydrochloride?
The IUPAC name of 4-(3H-benzo[e]benzimidazol-2-yl)aniline;hydrochloride (CID 24747023) is 4-(3H-benzo[e]benzimidazol-2-yl)aniline;hydrochloride.
What is the SMILES notation for 4-(3H-benzo[e]benzimidazol-2-yl)aniline;hydrochloride?
The canonical SMILES for 4-(3H-benzo[e]benzimidazol-2-yl)aniline;hydrochloride is Cl.Nc1ccc(-c2nc3c(ccc4ccccc43)[nH]2)cc1.
What is the InChIKey of 4-(3H-benzo[e]benzimidazol-2-yl)aniline;hydrochloride?
The InChIKey is QVRRIAIRRRODLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3.ClH/c18-13-8-5-12(6-9-13)17-19-15-10-7-11-3-1-2-4-14(11)16(15)20-17;/h1-10H,18H2,(H,19,20);1H.
What are the key properties of 4-(3H-benzo[e]benzimidazol-2-yl)aniline;hydrochloride?
4-(3H-benzo[e]benzimidazol-2-yl)aniline;hydrochloride has a molecular weight of 295.77 g/mol, XLogP of 4.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-benzo[e]benzimidazol-2-yl)aniline;hydrochloride is sourced from PubChem (CID 24747023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).