4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]aniline;hydrochloride

C16H18ClN3 — CID 23724365

IUPAC4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]aniline;hydrochloride
SMILESCc1ccc2nc(CCc3ccc(N)cc3)[nH]c2c1.Cl
InChIInChI=1S/C16H17N3.ClH/c1-11-2-8-14-15(10-11)19-16(18-14)9-5-12-3-6-13(17)7-4-12;/h2-4,6-8,10H,5,9,17H2,1H3,(H,18,19);1H
InChIKeyVHWOAXJMDPSMRG-UHFFFAOYSA-N
MW287.79 g/mol
LogP3.66
Rot. Bonds3

About 4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]aniline;hydrochloride

4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]aniline;hydrochloride (PubChem CID 23724365) has the molecular formula C16H18ClN3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]aniline;hydrochloride.

Molecular Properties

Compound Name4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]aniline;hydrochloride
PubChem CID23724365
Molecular FormulaC16H18ClN3
Molecular Weight287.79 g/mol
Exact Mass287.12
IUPAC Name4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]aniline;hydrochloride
SMILESCc1ccc2nc(CCc3ccc(N)cc3)[nH]c2c1.Cl
InChIInChI=1S/C16H17N3.ClH/c1-11-2-8-14-15(10-11)19-16(18-14)9-5-12-3-6-13(17)7-4-12;/h2-4,6-8,10H,5,9,17H2,1H3,(H,18,19);1H
InChIKeyVHWOAXJMDPSMRG-UHFFFAOYSA-N
XLogP3.66
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]aniline;hydrochloride?
The IUPAC name of 4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]aniline;hydrochloride (CID 23724365) is 4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]aniline;hydrochloride.
What is the SMILES notation for 4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]aniline;hydrochloride?
The canonical SMILES for 4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]aniline;hydrochloride is Cc1ccc2nc(CCc3ccc(N)cc3)[nH]c2c1.Cl.
What is the InChIKey of 4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]aniline;hydrochloride?
The InChIKey is VHWOAXJMDPSMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3.ClH/c1-11-2-8-14-15(10-11)19-16(18-14)9-5-12-3-6-13(17)7-4-12;/h2-4,6-8,10H,5,9,17H2,1H3,(H,18,19);1H.
What are the key properties of 4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]aniline;hydrochloride?
4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]aniline;hydrochloride has a molecular weight of 287.79 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]aniline;hydrochloride is sourced from PubChem (CID 23724365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).