2-(1-adamantyl)-N-(2-methylsulfanylethyl)ethanamine

C15H27NS — CID 22723154

IUPAC2-(1-adamantyl)-N-(2-methylsulfanylethyl)ethanamine
SMILESCSCCNCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H27NS/c1-17-5-4-16-3-2-15-9-12-6-13(10-15)8-14(7-12)11-15/h12-14,16H,2-11H2,1H3
InChIKeyKEJFYEIGTFFYKK-UHFFFAOYSA-N
MW253.45 g/mol
LogP3.55
Rot. Bonds6

About 2-(1-adamantyl)-N-(2-methylsulfanylethyl)ethanamine

2-(1-adamantyl)-N-(2-methylsulfanylethyl)ethanamine (PubChem CID 22723154) has the molecular formula C15H27NS and a molecular weight of 253.45 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-(2-methylsulfanylethyl)ethanamine.

Molecular Properties

Compound Name2-(1-adamantyl)-N-(2-methylsulfanylethyl)ethanamine
PubChem CID22723154
Molecular FormulaC15H27NS
Molecular Weight253.45 g/mol
Exact Mass253.19
IUPAC Name2-(1-adamantyl)-N-(2-methylsulfanylethyl)ethanamine
SMILESCSCCNCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H27NS/c1-17-5-4-16-3-2-15-9-12-6-13(10-15)8-14(7-12)11-15/h12-14,16H,2-11H2,1H3
InChIKeyKEJFYEIGTFFYKK-UHFFFAOYSA-N
XLogP3.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.45
LogP ≤ 53.55
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 2-(1-adamantyl)-N-(2-methylsulfanylethyl)ethanamine?
The IUPAC name of 2-(1-adamantyl)-N-(2-methylsulfanylethyl)ethanamine (CID 22723154) is 2-(1-adamantyl)-N-(2-methylsulfanylethyl)ethanamine.
What is the SMILES notation for 2-(1-adamantyl)-N-(2-methylsulfanylethyl)ethanamine?
The canonical SMILES for 2-(1-adamantyl)-N-(2-methylsulfanylethyl)ethanamine is CSCCNCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-N-(2-methylsulfanylethyl)ethanamine?
The InChIKey is KEJFYEIGTFFYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NS/c1-17-5-4-16-3-2-15-9-12-6-13(10-15)8-14(7-12)11-15/h12-14,16H,2-11H2,1H3.
What are the key properties of 2-(1-adamantyl)-N-(2-methylsulfanylethyl)ethanamine?
2-(1-adamantyl)-N-(2-methylsulfanylethyl)ethanamine has a molecular weight of 253.45 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-(2-methylsulfanylethyl)ethanamine is sourced from PubChem (CID 22723154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).