4-ethoxy-N-[2-(2-methylpropylsulfanyl)ethyl]butan-1-amine

C12H27NOS — CID 62576535

IUPAC4-ethoxy-N-[2-(2-methylpropylsulfanyl)ethyl]butan-1-amine
SMILESCCOCCCCNCCSCC(C)C
InChIInChI=1S/C12H27NOS/c1-4-14-9-6-5-7-13-8-10-15-11-12(2)3/h12-13H,4-11H2,1-3H3
InChIKeyUNHGZJBVKXJHFZ-UHFFFAOYSA-N
MW233.42 g/mol
LogP2.78
Rot. Bonds11

About 4-ethoxy-N-[2-(2-methylpropylsulfanyl)ethyl]butan-1-amine

4-ethoxy-N-[2-(2-methylpropylsulfanyl)ethyl]butan-1-amine (PubChem CID 62576535) has the molecular formula C12H27NOS and a molecular weight of 233.42 g/mol. Its IUPAC name is 4-ethoxy-N-[2-(2-methylpropylsulfanyl)ethyl]butan-1-amine.

Molecular Properties

Compound Name4-ethoxy-N-[2-(2-methylpropylsulfanyl)ethyl]butan-1-amine
PubChem CID62576535
Molecular FormulaC12H27NOS
Molecular Weight233.42 g/mol
Exact Mass233.18
IUPAC Name4-ethoxy-N-[2-(2-methylpropylsulfanyl)ethyl]butan-1-amine
SMILESCCOCCCCNCCSCC(C)C
InChIInChI=1S/C12H27NOS/c1-4-14-9-6-5-7-13-8-10-15-11-12(2)3/h12-13H,4-11H2,1-3H3
InChIKeyUNHGZJBVKXJHFZ-UHFFFAOYSA-N
XLogP2.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.42
LogP ≤ 52.78
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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Related Compounds

2-butoxy-N-[2-(2-methylpropylsulfanyl)ethyl]ethanamine
CID 62576536
1-(2-ethoxyethylsulfanyl)-2-methylpropane
CID 88911934
4-ethoxy-N-(2-ethoxyethyl)butan-1-amine
CID 62565193
4-ethoxy-N-[2-(3-methylbutan-2-ylsulfanyl)ethyl]butan-1-amine
CID 107757302
4-ethoxy-N-[2-(2-propan-2-yloxyethoxy)ethyl]butan-1-amine
CID 55088632
4-methyl-N-[2-(2-methylpropylsulfanyl)ethyl]pentan-1-amine
CID 62579266
4-ethoxy-N-(2-methylpropyl)butan-1-amine
CID 60957098
4-ethoxy-N-[2-(2-ethoxyethoxy)ethyl]butan-1-amine
CID 62565012
3-ethoxy-N-(2-propan-2-ylsulfanylethyl)propan-1-amine
CID 62579302
3-ethoxy-N-[2-(3-methoxypropylsulfanyl)ethyl]propan-1-amine
CID 63856708
3-[2-(3-ethoxypropylamino)ethylsulfanyl]propan-1-ol
CID 106310428
4-ethoxy-N-[2-(2-methylpropylsulfonyl)ethyl]butan-1-amine
CID 106512953

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[2-(2-methylpropylsulfanyl)ethyl]butan-1-amine?
The IUPAC name of 4-ethoxy-N-[2-(2-methylpropylsulfanyl)ethyl]butan-1-amine (CID 62576535) is 4-ethoxy-N-[2-(2-methylpropylsulfanyl)ethyl]butan-1-amine.
What is the SMILES notation for 4-ethoxy-N-[2-(2-methylpropylsulfanyl)ethyl]butan-1-amine?
The canonical SMILES for 4-ethoxy-N-[2-(2-methylpropylsulfanyl)ethyl]butan-1-amine is CCOCCCCNCCSCC(C)C.
What is the InChIKey of 4-ethoxy-N-[2-(2-methylpropylsulfanyl)ethyl]butan-1-amine?
The InChIKey is UNHGZJBVKXJHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NOS/c1-4-14-9-6-5-7-13-8-10-15-11-12(2)3/h12-13H,4-11H2,1-3H3.
What are the key properties of 4-ethoxy-N-[2-(2-methylpropylsulfanyl)ethyl]butan-1-amine?
4-ethoxy-N-[2-(2-methylpropylsulfanyl)ethyl]butan-1-amine has a molecular weight of 233.42 g/mol, XLogP of 2.78, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[2-(2-methylpropylsulfanyl)ethyl]butan-1-amine is sourced from PubChem (CID 62576535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).