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Intramolecular interactions governing the conformational behavior of 2-aminopropan-1-ol and its methyl ether: hydrogen bonding, gauche effect, and metallic interactions

Lauane C. Mendonça and Matheus P. Freitas

Beilstein J. Org. Chem. 2026, 22, 1649–1659. https://doi.org/10.3762/bjoc.22.133

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Chemical structure C<sub>4</sub>H<sub>11</sub>NO

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Extracted from

Figure 1

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₄H₁₁NO
Molecular Weight	89.14 g/mol
Exact Mass	89.0841 Da
InChI	InChI=1S/C4H11NO/c1-4(5)3-6-2/h4H,3,5H2,1-2H3
InChIKey	NXMXETCTWNXSFG-UHFFFAOYSA-N
SMILES	CC([C@]([H])([H])OC)N
Number of Atoms	17
Number of H-Bond Acceptors	2
Number of H-Bond Donors	1
Atoms in the Largest π-System	0
XLogP	-0.3

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