1-(1-adamantyl)-2-(2-methoxyethylsulfonyl)ethanamine

C15H27NO3S — CID 64647127

IUPAC1-(1-adamantyl)-2-(2-methoxyethylsulfonyl)ethanamine
SMILESCOCCS(=O)(=O)CC(N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H27NO3S/c1-19-2-3-20(17,18)10-14(16)15-7-11-4-12(8-15)6-13(5-11)9-15/h11-14H,2-10,16H2,1H3
InChIKeyPDLLIWDTRWNSHV-UHFFFAOYSA-N
MW301.45 g/mol
LogP1.59
Rot. Bonds6

About 1-(1-adamantyl)-2-(2-methoxyethylsulfonyl)ethanamine

1-(1-adamantyl)-2-(2-methoxyethylsulfonyl)ethanamine (PubChem CID 64647127) has the molecular formula C15H27NO3S and a molecular weight of 301.45 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(2-methoxyethylsulfonyl)ethanamine.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(2-methoxyethylsulfonyl)ethanamine
PubChem CID64647127
Molecular FormulaC15H27NO3S
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC Name1-(1-adamantyl)-2-(2-methoxyethylsulfonyl)ethanamine
SMILESCOCCS(=O)(=O)CC(N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H27NO3S/c1-19-2-3-20(17,18)10-14(16)15-7-11-4-12(8-15)6-13(5-11)9-15/h11-14H,2-10,16H2,1H3
InChIKeyPDLLIWDTRWNSHV-UHFFFAOYSA-N
XLogP1.59
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-(1-adamantyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 166445853
1-(1-adamantyl)-2-(4-methylpentan-2-yloxy)ethanamine
CID 43105658
1-(1-adamantyl)-2-(3-methoxy-3-methylbutoxy)ethanamine
CID 106665278
1-(1-adamantyl)-2-propan-2-ylsulfinylethanamine
CID 64655802
N-[1-(1-adamantyl)ethyl]propane-1-sulfonamide
CID 47105687
1-(1-adamantyl)-2-cyclopropylethanamine
CID 64904037
1-methoxy-3-(3-methoxypropylsulfonyl)propan-2-amine
CID 107508649
(1R)-1-(1-adamantyl)ethanamine
CID 7048786
(R)-1-adamantyl(methoxy)methanol
CID 124639055
ethyl (2R)-2-(1-adamantyl)-2-aminoacetate
CID 124669862
1-bromo-2-(2-methoxyethylsulfonylmethyl)-3-methylbutane
CID 65013127
1-(1-adamantyl)-2-phenylethanamine
CID 63416547

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(2-methoxyethylsulfonyl)ethanamine?
The IUPAC name of 1-(1-adamantyl)-2-(2-methoxyethylsulfonyl)ethanamine (CID 64647127) is 1-(1-adamantyl)-2-(2-methoxyethylsulfonyl)ethanamine.
What is the SMILES notation for 1-(1-adamantyl)-2-(2-methoxyethylsulfonyl)ethanamine?
The canonical SMILES for 1-(1-adamantyl)-2-(2-methoxyethylsulfonyl)ethanamine is COCCS(=O)(=O)CC(N)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-(2-methoxyethylsulfonyl)ethanamine?
The InChIKey is PDLLIWDTRWNSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3S/c1-19-2-3-20(17,18)10-14(16)15-7-11-4-12(8-15)6-13(5-11)9-15/h11-14H,2-10,16H2,1H3.
What are the key properties of 1-(1-adamantyl)-2-(2-methoxyethylsulfonyl)ethanamine?
1-(1-adamantyl)-2-(2-methoxyethylsulfonyl)ethanamine has a molecular weight of 301.45 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(2-methoxyethylsulfonyl)ethanamine is sourced from PubChem (CID 64647127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).