N-benzyl-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline hydrochloride

• ChemBase ID: 155461
• Molecular Formular: C17H20ClN3
• Molecular Mass: 301.8138
• Monoisotopic Mass: 301.13457534
• SMILES: c1ccc(cc1)CN(CC1=NCCN1)c1ccccc1.Cl
• Canonical SMILES: c1ccc(cc1)CN(c1ccccc1)CC1=NCCN1.Cl
• InChI: InChI=1S/C17H19N3.ClH/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16;/h1-10H,11-14H2,(H,18,19);1H
• InChIKey: SWKDMSRRIBZZAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline hydrochloride; N-benzyl-N-[(4,5-dihydro-1H-imidazol-2-yl)methyl]aniline hydrochloride
• IUPAC Traditional name: antazoline hydrochloride
• Synonyms: Antazoline HCl; 2-(N-Benzylanilinomethyl)-2-imidazoline hydrochloride; Antazoline hydrochloride; 2-(n-benzylanilinomethyl)-2-imidazoline hydrochloride; 2-(N-苄基苯胺基甲基)-2-咪唑啉 盐酸盐; 安他唑啉 盐酸盐

Database IDs

• CAS Number: 2508-72-7
• EC Number: 219-719-8
• MDL Number: MFCD00058145
• PubChem SID: 24277763; 162249599
• PubChem CID: 17275

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48078474
• LogD (pH = 7.4): 1.1296244
• Log P: 2.8763921
• Molar Refractivity: 82.8875 cm^3
• Polarizability: 31.436258 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: NJ2150000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Target: Others
• Gene Information: human ... HRH1(3269)

Product Information

• Purity: 98%
• Salt Data: HCl
• Empirical Formula (Hill Notation): C17H19N3 · HCl

DETAILS

Sigma Aldrich - A9899

Biochem/physiol Actions
Imidazoline agonist; more potent than efaroxan in inducing insulin release from β cells; H1 histamine receptor antagonist.