(R)-(+)-Dropropizine

C₁₃H₂₀N₂O₂CAS 99291-24-4236.32 g/mol

Open in Covalent MOL file

Alcohol Tertiary amine

Properties

Molecular formula: C₁₃H₂₀N₂O₂
Molar mass: 236.32 g/mol
Exact mass: 236.1525 Da
logP: 0.16Crippen estimate
Polar surface area: 46.9 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 4
Stereocentres: Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number

99291-24-4

SMILES

C1CN(CCN1C[C@H](CO)O)C2=CC=CC=C2

InChIKey

PTVWPYVOOKLBCG-CYBMUJFWSA-N

InChI

InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2/t13-/m1/s1

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.18 (t, J = 7.7 Hz, 2H), 6.70 (m, J = 7.7, 1.6 Hz, 2H), 6.69 (m, J = 7.7, 1.6 Hz, 1H), 4.55 (quint, J = 7.0 Hz, 1H), 3.98 (d, J = 7.0 Hz, 2H), 3.24 (t, J = 7.0 Hz, 4H), 3.06 (t, J = 7.0 Hz, 4H), 2.81 (d, J = 7.0 Hz, 2H), 2.00 (br s, 1H), 2.00 (br s, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 150.8, 129.2, 116.6, 112.7, 74.5, 68.3, 59.7, 53.5, 50.0.

[M + H]+

[M + H]+ Calcd for C13H21N2O2 237.1598

[M + Na]+

[M + Na]+ Calcd for C13H20N2NaO2 259.1417

[M − H]−

[M − H]− Calcd for C13H19N2O2 235.1452

Elemental analysis

Anal. Calcd for C13H20N2O2: C, 66.07; H, 8.53; N, 11.85.