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

C19H35NO — CID 81399349

IUPAC2-[[1-(1-adamantyl)ethylamino]methyl]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)CNC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H35NO/c1-4-18(5-2,13-21)12-20-14(3)19-9-15-6-16(10-19)8-17(7-15)11-19/h14-17,20-21H,4-13H2,1-3H3
InChIKeyMKJHOVMNLVIABQ-UHFFFAOYSA-N
MW293.50 g/mol
LogP3.98
Rot. Bonds7

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

2-[[1-(1-adamantyl)ethylamino]methyl]-2-ethylbutan-1-ol (PubChem CID 81399349) has the molecular formula C19H35NO and a molecular weight of 293.50 g/mol. Its IUPAC name is 2-[[1-(1-adamantyl)ethylamino]methyl]-2-ethylbutan-1-ol.

Molecular Properties

Compound Name2-[[1-(1-adamantyl)ethylamino]methyl]-2-ethylbutan-1-ol
PubChem CID81399349
Molecular FormulaC19H35NO
Molecular Weight293.50 g/mol
Exact Mass293.27
IUPAC Name2-[[1-(1-adamantyl)ethylamino]methyl]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)CNC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H35NO/c1-4-18(5-2,13-21)12-20-14(3)19-9-15-6-16(10-19)8-17(7-15)11-19/h14-17,20-21H,4-13H2,1-3H3
InChIKeyMKJHOVMNLVIABQ-UHFFFAOYSA-N
XLogP3.98
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.50
LogP ≤ 53.98
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-ethylbutan-1-ol?
The IUPAC name of 2-[[1-(1-adamantyl)ethylamino]methyl]-2-ethylbutan-1-ol (CID 81399349) is 2-[[1-(1-adamantyl)ethylamino]methyl]-2-ethylbutan-1-ol.
What is the SMILES notation for 2-[[1-(1-adamantyl)ethylamino]methyl]-2-ethylbutan-1-ol?
The canonical SMILES for 2-[[1-(1-adamantyl)ethylamino]methyl]-2-ethylbutan-1-ol is CCC(CC)(CO)CNC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[[1-(1-adamantyl)ethylamino]methyl]-2-ethylbutan-1-ol?
The InChIKey is MKJHOVMNLVIABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO/c1-4-18(5-2,13-21)12-20-14(3)19-9-15-6-16(10-19)8-17(7-15)11-19/h14-17,20-21H,4-13H2,1-3H3.
What are the key properties of 2-[[1-(1-adamantyl)ethylamino]methyl]-2-ethylbutan-1-ol?
2-[[1-(1-adamantyl)ethylamino]methyl]-2-ethylbutan-1-ol has a molecular weight of 293.50 g/mol, XLogP of 3.98, 7 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-ethylbutan-1-ol is sourced from PubChem (CID 81399349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).