1-N-ethyl-1-N-(propan-2-yl)benzene-1,4-diamine hydrochloride

• ChemBase ID: 158285
• Molecular Formular: C11H19ClN2
• Molecular Mass: 214.73496
• Monoisotopic Mass: 214.1236763
• SMILES: CCN(c1ccc(cc1)N)C(C)C.Cl
• Canonical SMILES: CCN(c1ccc(cc1)N)C(C)C.Cl
• InChI: InChI=1S/C11H18N2.ClH/c1-4-13(9(2)3)11-7-5-10(12)6-8-11;/h5-9H,4,12H2,1-3H3;1H
• InChIKey: MRSCGJRIQPNDKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-ethyl-1-N-(propan-2-yl)benzene-1,4-diamine hydrochloride
• IUPAC Traditional name: 1-N-ethyl-1-N-isopropylbenzene-1,4-diamine hydrochloride
• Synonyms: 1-N-ethyl-1-N-(propan-2-yl)benzene-1,4-diamine hydrochloride; 4-Amino-N-ethyl-N-isopropylaniline hydrochloride; N-Ethyl-N-isopropyl-p-phenylenediamine hydrochloride; 4-氨基-N-乙基-N-异丙苯胺 盐酸盐; N-乙基-N-异丙基-对苯二胺 盐酸盐

Database IDs

• CAS Number: 91215-79-1
• MDL Number: MFCD00211071
• PubChem SID: 162252421; 24846128
• PubChem CID: 16211123

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3835348
• LogD (pH = 7.4): 2.0072606
• Log P: 2.3825548
• Molar Refractivity: 59.103 cm^3
• Polarizability: 21.842384 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~260 °C (dec.)
• Hydrophobicity(logP): 2.447

Safety Information

• 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

• Purity: ≥97.0% (NT); 95%
• Salt Data: HCl
• Empirical Formula (Hill Notation): C11H18N2 · HCl