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

C17H31NO — CID 43099327

IUPAC1-(1-adamantyl)-2-(3-methylbutoxy)ethanamine
SMILESCC(C)CCOCC(N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H31NO/c1-12(2)3-4-19-11-16(18)17-8-13-5-14(9-17)7-15(6-13)10-17/h12-16H,3-11,18H2,1-2H3
InChIKeyFIIGUGWKWYKVJG-UHFFFAOYSA-N
MW265.44 g/mol
LogP3.59
Rot. Bonds6

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

1-(1-adamantyl)-2-(3-methylbutoxy)ethanamine (PubChem CID 43099327) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(3-methylbutoxy)ethanamine.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(3-methylbutoxy)ethanamine
PubChem CID43099327
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name1-(1-adamantyl)-2-(3-methylbutoxy)ethanamine
SMILESCC(C)CCOCC(N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H31NO/c1-12(2)3-4-19-11-16(18)17-8-13-5-14(9-17)7-15(6-13)10-17/h12-16H,3-11,18H2,1-2H3
InChIKeyFIIGUGWKWYKVJG-UHFFFAOYSA-N
XLogP3.59
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 53.59
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-(Adamantan-1-yl)-2-aminoethan-1-ol
CID 2835979
2-[(3,5-Dimethyl-1-adamantyl)oxy]ethanamine
CID 303801
(R)-2-(Adamantan-1-yl)-2-aminoethanol
CID 789781
1-(1-Adamantyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 16785317
1-(1-adamantyl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 61756103
1-(1-adamantyl)-N-ethyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 63474496
1-(1-Adamantyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine
CID 66275214
1-(1-adamantyl)-2-(2,2-difluoroethoxy)-N-ethylethanamine
CID 82003946
1-(1-adamantyl)-2-(2,2-difluoroethoxy)-N-methylethanamine
CID 82004959
1-(1-Adamantyl)-2-(2,2-difluoroethoxy)ethanamine
CID 82005059
N-[1-(1-adamantyl)-2-(2,2-difluoroethoxy)ethyl]propan-1-amine
CID 82006053
1-(1-Adamantyl)-2-(4,4,4-trifluorobutoxy)ethanamine
CID 82782797

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(3-methylbutoxy)ethanamine?
The IUPAC name of 1-(1-adamantyl)-2-(3-methylbutoxy)ethanamine (CID 43099327) is 1-(1-adamantyl)-2-(3-methylbutoxy)ethanamine.
What is the SMILES notation for 1-(1-adamantyl)-2-(3-methylbutoxy)ethanamine?
The canonical SMILES for 1-(1-adamantyl)-2-(3-methylbutoxy)ethanamine is CC(C)CCOCC(N)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-(3-methylbutoxy)ethanamine?
The InChIKey is FIIGUGWKWYKVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO/c1-12(2)3-4-19-11-16(18)17-8-13-5-14(9-17)7-15(6-13)10-17/h12-16H,3-11,18H2,1-2H3.
What are the key properties of 1-(1-adamantyl)-2-(3-methylbutoxy)ethanamine?
1-(1-adamantyl)-2-(3-methylbutoxy)ethanamine has a molecular weight of 265.44 g/mol, XLogP of 3.59, 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-(3-methylbutoxy)ethanamine is sourced from PubChem (CID 43099327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).