2-[[1-(1-adamantyl)ethylamino]methyl]-2-methylbutan-1-ol

C18H33NO — CID 81411786

IUPAC2-[[1-(1-adamantyl)ethylamino]methyl]-2-methylbutan-1-ol
SMILESCCC(C)(CO)CNC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H33NO/c1-4-17(3,12-20)11-19-13(2)18-8-14-5-15(9-18)7-16(6-14)10-18/h13-16,19-20H,4-12H2,1-3H3
InChIKeyVMITXEDEMWAEJP-UHFFFAOYSA-N
MW279.47 g/mol
LogP3.59
Rot. Bonds6

About 2-[[1-(1-adamantyl)ethylamino]methyl]-2-methylbutan-1-ol

2-[[1-(1-adamantyl)ethylamino]methyl]-2-methylbutan-1-ol (PubChem CID 81411786) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is 2-[[1-(1-adamantyl)ethylamino]methyl]-2-methylbutan-1-ol.

Molecular Properties

Compound Name2-[[1-(1-adamantyl)ethylamino]methyl]-2-methylbutan-1-ol
PubChem CID81411786
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name2-[[1-(1-adamantyl)ethylamino]methyl]-2-methylbutan-1-ol
SMILESCCC(C)(CO)CNC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H33NO/c1-4-17(3,12-20)11-19-13(2)18-8-14-5-15(9-18)7-16(6-14)10-18/h13-16,19-20H,4-12H2,1-3H3
InChIKeyVMITXEDEMWAEJP-UHFFFAOYSA-N
XLogP3.59
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1-adamantyl)ethylamino]methyl]-2-methylbutan-1-ol?
The IUPAC name of 2-[[1-(1-adamantyl)ethylamino]methyl]-2-methylbutan-1-ol (CID 81411786) is 2-[[1-(1-adamantyl)ethylamino]methyl]-2-methylbutan-1-ol.
What is the SMILES notation for 2-[[1-(1-adamantyl)ethylamino]methyl]-2-methylbutan-1-ol?
The canonical SMILES for 2-[[1-(1-adamantyl)ethylamino]methyl]-2-methylbutan-1-ol is CCC(C)(CO)CNC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[[1-(1-adamantyl)ethylamino]methyl]-2-methylbutan-1-ol?
The InChIKey is VMITXEDEMWAEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO/c1-4-17(3,12-20)11-19-13(2)18-8-14-5-15(9-18)7-16(6-14)10-18/h13-16,19-20H,4-12H2,1-3H3.
What are the key properties of 2-[[1-(1-adamantyl)ethylamino]methyl]-2-methylbutan-1-ol?
2-[[1-(1-adamantyl)ethylamino]methyl]-2-methylbutan-1-ol has a molecular weight of 279.47 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1-adamantyl)ethylamino]methyl]-2-methylbutan-1-ol is sourced from PubChem (CID 81411786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).