2-{[cyclohexyl(methyl)amino]methyl}aniline

• ChemBase ID: 148023
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: CN(Cc1ccccc1N)C1CCCCC1
• Canonical SMILES: CN(C1CCCCC1)Cc1ccccc1N
• InChI: InChI=1S/C14H22N2/c1-16(13-8-3-2-4-9-13)11-12-7-5-6-10-14(12)15/h5-7,10,13H,2-4,8-9,11,15H2,1H3
• InChIKey: MTVBBLNLYSYKCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[cyclohexyl(methyl)amino]methyl}aniline
• IUPAC Traditional name: 2-{[cyclohexyl(methyl)amino]methyl}aniline
• Synonyms: 2-Amino-N-cyclohexyl-N-methylbenzylamine; 2-Amino-N-cyclohexyl-N-methylbenzenemethanamine; Nα-cyclohexyl-Nα-methyltoluene-α,2-diamine; 2-[(Cyclohexylmethylamino)methyl]phenylamine; N-(2-Aminobenzyl)-N-methylcyclohexanamine; 2-Amino-N-cyclohexyl-N-methylbenzylamine; 2-氨基-N-环己基-N-甲基苄胺

Database IDs

• CAS Number: 57365-08-9
• EC Number: 260-701-4
• MDL Number: MFCD00674077
• PubChem SID: 162242203; 24870065
• PubChem CID: 93648

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5415105
• LogD (pH = 7.4): 0.58498126
• Log P: 2.884987
• Molar Refractivity: 70.3153 cm^3
• Polarizability: 27.042439 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-47 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: H2NC6H4CH2N(C6H11)CH3

DETAILS

Sigma Aldrich - 463434

Packaging
5 g in glass bottle

Toronto Research Chemicals - A603680

2-Amino-N-cyclohexyl-N-methylbenzylamine is an impurity of Bromhexine hydrochloride (B678600). Bromhexine hydrochloride impurity C.

REFERENCES

• Rodriguez, V.G. et al.: J. High Res. Chromatogr., 19, 703 (1996)