1-(1-adamantyl)-2-butoxyethanamine

C16H29NO — CID 43267623

IUPAC1-(1-adamantyl)-2-butoxyethanamine
SMILESCCCCOCC(N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H29NO/c1-2-3-4-18-11-15(17)16-8-12-5-13(9-16)7-14(6-12)10-16/h12-15H,2-11,17H2,1H3
InChIKeyKTQLRTNHTRGRNL-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.35
Rot. Bonds6

About 1-(1-adamantyl)-2-butoxyethanamine

1-(1-adamantyl)-2-butoxyethanamine (PubChem CID 43267623) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-butoxyethanamine.

Molecular Properties

Compound Name1-(1-adamantyl)-2-butoxyethanamine
PubChem CID43267623
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name1-(1-adamantyl)-2-butoxyethanamine
SMILESCCCCOCC(N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H29NO/c1-2-3-4-18-11-15(17)16-8-12-5-13(9-16)7-14(6-12)10-16/h12-15H,2-11,17H2,1H3
InChIKeyKTQLRTNHTRGRNL-UHFFFAOYSA-N
XLogP3.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-butoxyethanamine?
The IUPAC name of 1-(1-adamantyl)-2-butoxyethanamine (CID 43267623) is 1-(1-adamantyl)-2-butoxyethanamine.
What is the SMILES notation for 1-(1-adamantyl)-2-butoxyethanamine?
The canonical SMILES for 1-(1-adamantyl)-2-butoxyethanamine is CCCCOCC(N)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-butoxyethanamine?
The InChIKey is KTQLRTNHTRGRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-2-3-4-18-11-15(17)16-8-12-5-13(9-16)7-14(6-12)10-16/h12-15H,2-11,17H2,1H3.
What are the key properties of 1-(1-adamantyl)-2-butoxyethanamine?
1-(1-adamantyl)-2-butoxyethanamine has a molecular weight of 251.41 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-butoxyethanamine is sourced from PubChem (CID 43267623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).