3-[1-(1-adamantyl)ethylamino]-4-methoxybutan-1-ol

C17H31NO2 — CID 104582642

IUPAC3-[1-(1-adamantyl)ethylamino]-4-methoxybutan-1-ol
SMILESCOCC(CCO)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H31NO2/c1-12(18-16(3-4-19)11-20-2)17-8-13-5-14(9-17)7-15(6-13)10-17/h12-16,18-19H,3-11H2,1-2H3
InChIKeyOMLPYXZNWVKUFU-UHFFFAOYSA-N
MW281.44 g/mol
LogP2.58
Rot. Bonds7

About 3-[1-(1-adamantyl)ethylamino]-4-methoxybutan-1-ol

3-[1-(1-adamantyl)ethylamino]-4-methoxybutan-1-ol (PubChem CID 104582642) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 3-[1-(1-adamantyl)ethylamino]-4-methoxybutan-1-ol.

Molecular Properties

Compound Name3-[1-(1-adamantyl)ethylamino]-4-methoxybutan-1-ol
PubChem CID104582642
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name3-[1-(1-adamantyl)ethylamino]-4-methoxybutan-1-ol
SMILESCOCC(CCO)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H31NO2/c1-12(18-16(3-4-19)11-20-2)17-8-13-5-14(9-17)7-15(6-13)10-17/h12-16,18-19H,3-11H2,1-2H3
InChIKeyOMLPYXZNWVKUFU-UHFFFAOYSA-N
XLogP2.58
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-adamantyl)ethylamino]-4-methoxybutan-1-ol?
The IUPAC name of 3-[1-(1-adamantyl)ethylamino]-4-methoxybutan-1-ol (CID 104582642) is 3-[1-(1-adamantyl)ethylamino]-4-methoxybutan-1-ol.
What is the SMILES notation for 3-[1-(1-adamantyl)ethylamino]-4-methoxybutan-1-ol?
The canonical SMILES for 3-[1-(1-adamantyl)ethylamino]-4-methoxybutan-1-ol is COCC(CCO)NC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[1-(1-adamantyl)ethylamino]-4-methoxybutan-1-ol?
The InChIKey is OMLPYXZNWVKUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-12(18-16(3-4-19)11-20-2)17-8-13-5-14(9-17)7-15(6-13)10-17/h12-16,18-19H,3-11H2,1-2H3.
What are the key properties of 3-[1-(1-adamantyl)ethylamino]-4-methoxybutan-1-ol?
3-[1-(1-adamantyl)ethylamino]-4-methoxybutan-1-ol has a molecular weight of 281.44 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-adamantyl)ethylamino]-4-methoxybutan-1-ol is sourced from PubChem (CID 104582642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).