3-methoxy-3-methyl-N-(2-phenylsulfanylethyl)butan-1-amine

C14H23NOS — CID 103033182

IUPAC3-methoxy-3-methyl-N-(2-phenylsulfanylethyl)butan-1-amine
SMILESCOC(C)(C)CCNCCSc1ccccc1
InChIInChI=1S/C14H23NOS/c1-14(2,16-3)9-10-15-11-12-17-13-7-5-4-6-8-13/h4-8,15H,9-12H2,1-3H3
InChIKeyQPTOIXCXOWIDFU-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.18
Rot. Bonds8

About 3-methoxy-3-methyl-N-(2-phenylsulfanylethyl)butan-1-amine

3-methoxy-3-methyl-N-(2-phenylsulfanylethyl)butan-1-amine (PubChem CID 103033182) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 3-methoxy-3-methyl-N-(2-phenylsulfanylethyl)butan-1-amine.

Molecular Properties

Compound Name3-methoxy-3-methyl-N-(2-phenylsulfanylethyl)butan-1-amine
PubChem CID103033182
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name3-methoxy-3-methyl-N-(2-phenylsulfanylethyl)butan-1-amine
SMILESCOC(C)(C)CCNCCSc1ccccc1
InChIInChI=1S/C14H23NOS/c1-14(2,16-3)9-10-15-11-12-17-13-7-5-4-6-8-13/h4-8,15H,9-12H2,1-3H3
InChIKeyQPTOIXCXOWIDFU-UHFFFAOYSA-N
XLogP3.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-methoxy-3-methyl-N-(2-phenylsulfanylethyl)butan-1-amine?
The IUPAC name of 3-methoxy-3-methyl-N-(2-phenylsulfanylethyl)butan-1-amine (CID 103033182) is 3-methoxy-3-methyl-N-(2-phenylsulfanylethyl)butan-1-amine.
What is the SMILES notation for 3-methoxy-3-methyl-N-(2-phenylsulfanylethyl)butan-1-amine?
The canonical SMILES for 3-methoxy-3-methyl-N-(2-phenylsulfanylethyl)butan-1-amine is COC(C)(C)CCNCCSc1ccccc1.
What is the InChIKey of 3-methoxy-3-methyl-N-(2-phenylsulfanylethyl)butan-1-amine?
The InChIKey is QPTOIXCXOWIDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-14(2,16-3)9-10-15-11-12-17-13-7-5-4-6-8-13/h4-8,15H,9-12H2,1-3H3.
What are the key properties of 3-methoxy-3-methyl-N-(2-phenylsulfanylethyl)butan-1-amine?
3-methoxy-3-methyl-N-(2-phenylsulfanylethyl)butan-1-amine has a molecular weight of 253.41 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-methyl-N-(2-phenylsulfanylethyl)butan-1-amine is sourced from PubChem (CID 103033182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).