N-(4-ethylsulfanylbutan-2-yl)-1-methoxybutan-2-amine

C11H25NOS — CID 115725549

IUPACN-(4-ethylsulfanylbutan-2-yl)-1-methoxybutan-2-amine
SMILESCCSCCC(C)NC(CC)COC
InChIInChI=1S/C11H25NOS/c1-5-11(9-13-4)12-10(3)7-8-14-6-2/h10-12H,5-9H2,1-4H3
InChIKeyNPJXDFHAGPLLHQ-UHFFFAOYSA-N
MW219.39 g/mol
LogP2.53
Rot. Bonds9

About N-(4-ethylsulfanylbutan-2-yl)-1-methoxybutan-2-amine

N-(4-ethylsulfanylbutan-2-yl)-1-methoxybutan-2-amine (PubChem CID 115725549) has the molecular formula C11H25NOS and a molecular weight of 219.39 g/mol. Its IUPAC name is N-(4-ethylsulfanylbutan-2-yl)-1-methoxybutan-2-amine.

Molecular Properties

Compound NameN-(4-ethylsulfanylbutan-2-yl)-1-methoxybutan-2-amine
PubChem CID115725549
Molecular FormulaC11H25NOS
Molecular Weight219.39 g/mol
Exact Mass219.17
IUPAC NameN-(4-ethylsulfanylbutan-2-yl)-1-methoxybutan-2-amine
SMILESCCSCCC(C)NC(CC)COC
InChIInChI=1S/C11H25NOS/c1-5-11(9-13-4)12-10(3)7-8-14-6-2/h10-12H,5-9H2,1-4H3
InChIKeyNPJXDFHAGPLLHQ-UHFFFAOYSA-N
XLogP2.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.39
LogP ≤ 52.53
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 N-(4-ethylsulfanylbutan-2-yl)-1-methoxybutan-2-amine?
The IUPAC name of N-(4-ethylsulfanylbutan-2-yl)-1-methoxybutan-2-amine (CID 115725549) is N-(4-ethylsulfanylbutan-2-yl)-1-methoxybutan-2-amine.
What is the SMILES notation for N-(4-ethylsulfanylbutan-2-yl)-1-methoxybutan-2-amine?
The canonical SMILES for N-(4-ethylsulfanylbutan-2-yl)-1-methoxybutan-2-amine is CCSCCC(C)NC(CC)COC.
What is the InChIKey of N-(4-ethylsulfanylbutan-2-yl)-1-methoxybutan-2-amine?
The InChIKey is NPJXDFHAGPLLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25NOS/c1-5-11(9-13-4)12-10(3)7-8-14-6-2/h10-12H,5-9H2,1-4H3.
What are the key properties of N-(4-ethylsulfanylbutan-2-yl)-1-methoxybutan-2-amine?
N-(4-ethylsulfanylbutan-2-yl)-1-methoxybutan-2-amine has a molecular weight of 219.39 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylsulfanylbutan-2-yl)-1-methoxybutan-2-amine is sourced from PubChem (CID 115725549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).