Basic information
- CAS
644-42-8- Standard SMILES
Cn1cncc1CCN- InChIKey
CPAGZVLINCPJEH-UHFFFAOYSA-N- Molecular formula
- C6H11N3
- Average molar mass
- 125.17 g/mol
- Monoisotopic mass
- 125.09529736
Names & identifiers
- Preferred name
- 3-Methylhistamine
- IUPAC
- 2-(3-methylimidazol-4-yl)ethanamine
- English name
- 2-(3-methylimidazol-4-yl)ethanamine
- Molecular formula
- C6H11N3
- Molecular weight
- 125.17
Names & synonyms
3-Methylhistamine644-42-82-(1-methyl-1H-imidazol-5-yl)ethan-1-amineN-Tau-methylhistamineTau-methylhistamine1H-Imidazole-5-ethanamine, 1-methyl-XAF2U6Z4G7DTXSID10214651RefChem:911541DTXCID401371422-(1-methyl-1H-imidazol-5-yl)ethanamine2-(3-methylimidazol-4-yl)ethanamine
Show more names
1-Methyl-5-(2-aminoethyl)-1H-imidazole
L-histamine deriv. 1CHEMBL14722Imidazole, 5-(2-aminoethyl)-1-methyl-1-Methyl-1H-imidazole-5-ethanamineUNII-XAF2U6Z4G7SCHEMBL946729BDBM7967MSK169872
Database identifiers
- CAS
644-42-8- PubChem CID
- 69520
- DTXSID
DTXSID10214651- ChEMBL
CHEMBL14722- UNII
- XAF2U6Z4G7
- Nikkaji
- J100.536G
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 43.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 84
Experimental & physicochemical properties
Physical DescriptionSolid
Collision Cross Section
126.53 Ų [M+H]+ [CCS Type: DT; Method: stepped-field]
123.8 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
123.8 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
123.8 Ų [M+H]+
Physicochemical properties
- pka
- 1 · pK1:5.80(+1);pK2:9.90(0) (25°C)
- FDA UNII
- 2 U6Z4G7 · XAF2U6Z4G7
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Related reactions
9 records
Compound notes
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