3-methoxy-4-(4-methyl-1H-imidazol-1-yl)aniline

HCID 45480181CAS 958245-18-6

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Basic information

Standard SMILES: COc1cc(N)ccc1-n1cnc(C)c1
InChIKey: JLIBQHGPJWSTQL-UHFFFAOYSA-N
Molecular formula: C11H13N3O
Average molar mass: 203.24 g/mol
Monoisotopic mass: 203.10586204

Names & identifiers

Preferred name: 3-methoxy-4-(4-methyl-1H-imidazol-1-yl)aniline
IUPAC: 3-methoxy-4-(4-methylimidazol-1-yl)aniline
English name: 3-methoxy-4-(4-methylimidazole)benzenamine
Molecular formula: C11H13N3O
Molecular weight: 203.24

Names & synonyms

3-methoxy-4-(4-methyl-1H-imidazol-1-yl)aniline958245-18-63-methoxy-4-(4-methylimidazol-1-yl)aniline3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzenamineMFCD118704753-Methoxy-4-(4-methyl-1-imidazolyl)aniline3-Methoxy-4-(4-methylimidazole)benzenamineSCHEMBL511511Benzenamine, 3-methoxy-4-(4-methyl-1H-imidazol-1-yl)-DTXSID20670224JLIBQHGPJWSTQL-UHFFFAOYSA-NCS-B0291

Show more names

AKOS016001403AS-36079SY233134DB-0806533-methoxy-4-(4-methylimidazole)benzenamine923-methoxy-4-(4-methylimidazole-1-yl)phenylamine3-methoxy-4-(4-methyl-imidazol-1-yl)phenylamineF219754

Database identifiers

CAS: 958245-18-6
PubChem CID: 45480181
DTXSID: DTXSID20670224

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 53.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 212

Physicochemical properties

Boiling point: 417.2 · 417.2±40.0 °C(Predicted)
Density: 1.19 · 1.19±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
pka: 6.41 · 6.41±0.61(Predicted)
Appearance: Light yellow to yellow Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzenamine is used in the synthesis of series of heterocycles as potent γ-secretase modulators (GSMs);Also, it is derived 4-Methylimidazole (M312990), which is a monomethylated imidazole that can be used as a building block in the preparation of a wide range of biologically active compounds. 4-Methylimidazole is a product which results from the interaction of reducing sugars with ammonia. 4-Methylimidazole showed convulsant activity in animals and is listed as a possible carcinogen.