(2-chloroethyl)(ethyl)[(2-methylphenyl)methyl]amine hydrochloride

• ChemBase ID: 103922
• Molecular Formular: C12H19Cl2N
• Molecular Mass: 248.19196
• Monoisotopic Mass: 247.08945497
• SMILES: Cl.CCN(CCCl)Cc1ccccc1C
• Canonical SMILES: ClCCN(Cc1ccccc1C)CC.Cl
• InChI: InChI=1S/C12H18ClN.ClH/c1-3-14(9-8-13)10-12-7-5-4-6-11(12)2;/h4-7H,3,8-10H2,1-2H3;1H
• InChIKey: GAAOKTBHSXYRNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloroethyl)(ethyl)[(2-methylphenyl)methyl]amine hydrochloride
• IUPAC Traditional name: (2-chloroethyl)(ethyl)[(2-methylphenyl)methyl]amine hydrochloride
• Synonyms: 2-CEA; N-Ethyl-N-(2-chloroethyl)-2-methylbenzylamine hydrochloride; Xylamine hydrochloride; N-(2-Chloroethyl)-N-ethyl-2-methylbenzylamine hydrochloride; N-(2-Chloroethyl)-N-ethyl-2-methylbenzylamine; XYLAMINE; N-乙基-N-(2-氯乙基)-2-甲基苄胺 盐酸盐; Xylamine 盐酸盐; N-(2-氯乙基-N-乙基-2-甲基苄胺 盐酸盐

Database IDs

• CAS Number: 57913-68-5
• MDL Number: MFCD00043240
• PubChem SID: 162091383
• PubChem CID: 16757788

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.84800535
• LogD (pH = 7.4): 2.6216693
• Log P: 3.4493618
• Molar Refractivity: 63.7338 cm^3
• Polarizability: 24.649 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethanol: soluble; H2O: soluble; methanol: soluble
• Apperance: white solid

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C12H18ClN · HCl

DETAILS

MP Biomedicals - 02153581

Xylamine is a selectively irreversible inhibitor of norepinephrine uptake into central and peripheral noradrenergic neurons.
Hydrochloride

Sigma Aldrich - B013

Biochem/physiol Actions
Selective, irreversible blocker of norepinephrine transport into central and peripheral neurons.