alpha-((Cyclohexylamino)methyl)benzenemethanol

C₁₄H₂₁NOCAS 6589-48-6219.33 g/mol

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Alcohol Secondary amine

Properties

Molecular formula: C₁₄H₂₁NO
Molar mass: 219.33 g/mol
Exact mass: 219.1623 Da
Melting point: 89 °C
Boiling point: 147 °C (at 1 Torr)
logP: 2.64Crippen estimate
Polar surface area: 32.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number

6589-48-6

SMILES

OC(CNC1CCCCC1)c1ccccc1

InChIKey

ISYFTHDLBGNHQW-UHFFFAOYSA-N

InChI

InChI=1S/C14H21NO/c16-14(12-7-3-1-4-8-12)11-15-13-9-5-2-6-10-13/h1,3-4,7-8,13-16H,2,5-6,9-11H2

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.29 (m, J = 7.7, 1.6 Hz, 2H), 7.29 (m, J = 7.7 Hz, 2H), 7.29 (m, J = 7.7, 1.6 Hz, 1H), 5.33 (t, J = 7.0 Hz, 1H), 3.33 (d, J = 7.0 Hz, 2H), 2.78 (quint, J = 7.0 Hz, 1H), 2.00 (br s, 1H), 1.67 (q, J = 7.0 Hz, 4H), 1.43 (m, J = 7.0 Hz, 4H), 1.43 (m, J = 7.0 Hz, 2H), 1.20 (br s, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 140.8, 128.5, 127.5, 126.9, 80.3, 57.9, 57.0, 32.9, 26.9, 24.9.

[M + H]+

[M + H]+ Calcd for C14H22NO 220.1696

[M + Na]+

[M + Na]+ Calcd for C14H21NNaO 242.1515

[M − H]−

[M − H]− Calcd for C14H20NO 218.1550

Elemental analysis

Anal. Calcd for C14H21NO: C, 76.67; H, 9.65; N, 6.39.