1-(1-adamantyl)-2-(3-methoxy-3-methylbutoxy)ethanamine

C18H33NO2 — CID 106665278

IUPAC1-(1-adamantyl)-2-(3-methoxy-3-methylbutoxy)ethanamine
SMILESCOC(C)(C)CCOCC(N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H33NO2/c1-17(2,20-3)4-5-21-12-16(19)18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,4-12,19H2,1-3H3
InChIKeyVCSWVZMDJFUHFF-UHFFFAOYSA-N
MW295.47 g/mol
LogP3.36
Rot. Bonds7

About 1-(1-adamantyl)-2-(3-methoxy-3-methylbutoxy)ethanamine

1-(1-adamantyl)-2-(3-methoxy-3-methylbutoxy)ethanamine (PubChem CID 106665278) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(3-methoxy-3-methylbutoxy)ethanamine.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(3-methoxy-3-methylbutoxy)ethanamine
PubChem CID106665278
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name1-(1-adamantyl)-2-(3-methoxy-3-methylbutoxy)ethanamine
SMILESCOC(C)(C)CCOCC(N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H33NO2/c1-17(2,20-3)4-5-21-12-16(19)18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,4-12,19H2,1-3H3
InChIKeyVCSWVZMDJFUHFF-UHFFFAOYSA-N
XLogP3.36
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(3-methoxy-3-methylbutoxy)ethanamine?
The IUPAC name of 1-(1-adamantyl)-2-(3-methoxy-3-methylbutoxy)ethanamine (CID 106665278) is 1-(1-adamantyl)-2-(3-methoxy-3-methylbutoxy)ethanamine.
What is the SMILES notation for 1-(1-adamantyl)-2-(3-methoxy-3-methylbutoxy)ethanamine?
The canonical SMILES for 1-(1-adamantyl)-2-(3-methoxy-3-methylbutoxy)ethanamine is COC(C)(C)CCOCC(N)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-(3-methoxy-3-methylbutoxy)ethanamine?
The InChIKey is VCSWVZMDJFUHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO2/c1-17(2,20-3)4-5-21-12-16(19)18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,4-12,19H2,1-3H3.
What are the key properties of 1-(1-adamantyl)-2-(3-methoxy-3-methylbutoxy)ethanamine?
1-(1-adamantyl)-2-(3-methoxy-3-methylbutoxy)ethanamine has a molecular weight of 295.47 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(3-methoxy-3-methylbutoxy)ethanamine is sourced from PubChem (CID 106665278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).