1-(1-adamantyl)-2-(3,3-dimethylbutoxy)ethanamine

C18H33NO — CID 66234049

IUPAC1-(1-adamantyl)-2-(3,3-dimethylbutoxy)ethanamine
SMILESCC(C)(C)CCOCC(N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H33NO/c1-17(2,3)4-5-20-12-16(19)18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,4-12,19H2,1-3H3
InChIKeyKPLMYRAFTMGFEJ-UHFFFAOYSA-N
MW279.47 g/mol
LogP3.98
Rot. Bonds5

About 1-(1-adamantyl)-2-(3,3-dimethylbutoxy)ethanamine

1-(1-adamantyl)-2-(3,3-dimethylbutoxy)ethanamine (PubChem CID 66234049) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(3,3-dimethylbutoxy)ethanamine.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(3,3-dimethylbutoxy)ethanamine
PubChem CID66234049
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name1-(1-adamantyl)-2-(3,3-dimethylbutoxy)ethanamine
SMILESCC(C)(C)CCOCC(N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H33NO/c1-17(2,3)4-5-20-12-16(19)18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,4-12,19H2,1-3H3
InChIKeyKPLMYRAFTMGFEJ-UHFFFAOYSA-N
XLogP3.98
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 53.98
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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Related Compounds

2-[(3,5-Dimethyl-1-adamantyl)oxy]ethanamine
CID 303801
1-(1-Adamantyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 16785317
1-(1-Adamantyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine
CID 66275214
1-(1-Adamantyl)-2-(2,2-difluoroethoxy)ethanamine
CID 82005059
1-(1-Adamantyl)-2-(4,4,4-trifluorobutoxy)ethanamine
CID 82782797
1-(1-Adamantyl)-2-(3,3,3-trifluoropropoxy)ethanamine
CID 82954065
1-(1-adamantyl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine
CID 82960799
2-[2-(1-Adamantyl)ethoxy]ethanamine
CID 20222829
1-(1-Adamantyloxy)propan-2-amine
CID 20319681
1-(1-Adamantyl)-4-methoxybutan-2-amine;hydrochloride
CID 67118792
1-(1-Adamantyl)-4-methoxybutan-2-amine
CID 67118793
5,5,5-Tricyclohexyl-1-(cyclohexylmethoxy)pentan-1-amine
CID 89605446

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(3,3-dimethylbutoxy)ethanamine?
The IUPAC name of 1-(1-adamantyl)-2-(3,3-dimethylbutoxy)ethanamine (CID 66234049) is 1-(1-adamantyl)-2-(3,3-dimethylbutoxy)ethanamine.
What is the SMILES notation for 1-(1-adamantyl)-2-(3,3-dimethylbutoxy)ethanamine?
The canonical SMILES for 1-(1-adamantyl)-2-(3,3-dimethylbutoxy)ethanamine is CC(C)(C)CCOCC(N)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-(3,3-dimethylbutoxy)ethanamine?
The InChIKey is KPLMYRAFTMGFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO/c1-17(2,3)4-5-20-12-16(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-(3,3-dimethylbutoxy)ethanamine?
1-(1-adamantyl)-2-(3,3-dimethylbutoxy)ethanamine has a molecular weight of 279.47 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(3,3-dimethylbutoxy)ethanamine is sourced from PubChem (CID 66234049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).