1-(3,5-dimethyl-1-adamantyl)-2-propoxyethanamine

C17H31NO — CID 79987019

IUPAC1-(3,5-dimethyl-1-adamantyl)-2-propoxyethanamine
SMILESCCCOCC(N)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C17H31NO/c1-4-5-19-9-14(18)17-8-13-6-15(2,11-17)10-16(3,7-13)12-17/h13-14H,4-12,18H2,1-3H3
InChIKeyPWNXOKZCMYXYML-UHFFFAOYSA-N
MW265.44 g/mol
LogP3.74
Rot. Bonds5

About 1-(3,5-dimethyl-1-adamantyl)-2-propoxyethanamine

1-(3,5-dimethyl-1-adamantyl)-2-propoxyethanamine (PubChem CID 79987019) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1-adamantyl)-2-propoxyethanamine.

Molecular Properties

Compound Name1-(3,5-dimethyl-1-adamantyl)-2-propoxyethanamine
PubChem CID79987019
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name1-(3,5-dimethyl-1-adamantyl)-2-propoxyethanamine
SMILESCCCOCC(N)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C17H31NO/c1-4-5-19-9-14(18)17-8-13-6-15(2,11-17)10-16(3,7-13)12-17/h13-14H,4-12,18H2,1-3H3
InChIKeyPWNXOKZCMYXYML-UHFFFAOYSA-N
XLogP3.74
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 53.74
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-(3,5-dimethyl-1-adamantyl)-2-propoxyethanamine?
The IUPAC name of 1-(3,5-dimethyl-1-adamantyl)-2-propoxyethanamine (CID 79987019) is 1-(3,5-dimethyl-1-adamantyl)-2-propoxyethanamine.
What is the SMILES notation for 1-(3,5-dimethyl-1-adamantyl)-2-propoxyethanamine?
The canonical SMILES for 1-(3,5-dimethyl-1-adamantyl)-2-propoxyethanamine is CCCOCC(N)C12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of 1-(3,5-dimethyl-1-adamantyl)-2-propoxyethanamine?
The InChIKey is PWNXOKZCMYXYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO/c1-4-5-19-9-14(18)17-8-13-6-15(2,11-17)10-16(3,7-13)12-17/h13-14H,4-12,18H2,1-3H3.
What are the key properties of 1-(3,5-dimethyl-1-adamantyl)-2-propoxyethanamine?
1-(3,5-dimethyl-1-adamantyl)-2-propoxyethanamine has a molecular weight of 265.44 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1-adamantyl)-2-propoxyethanamine is sourced from PubChem (CID 79987019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).