2-butoxy-N-[2-(2-methylbutylsulfanyl)ethyl]ethanamine

C13H29NOS — CID 107757478

IUPAC2-butoxy-N-[2-(2-methylbutylsulfanyl)ethyl]ethanamine
SMILESCCCCOCCNCCSCC(C)CC
InChIInChI=1S/C13H29NOS/c1-4-6-9-15-10-7-14-8-11-16-12-13(3)5-2/h13-14H,4-12H2,1-3H3
InChIKeyMGZDDVLPDYRPKM-UHFFFAOYSA-N
MW247.45 g/mol
LogP3.17
Rot. Bonds12

About 2-butoxy-N-[2-(2-methylbutylsulfanyl)ethyl]ethanamine

2-butoxy-N-[2-(2-methylbutylsulfanyl)ethyl]ethanamine (PubChem CID 107757478) has the molecular formula C13H29NOS and a molecular weight of 247.45 g/mol. Its IUPAC name is 2-butoxy-N-[2-(2-methylbutylsulfanyl)ethyl]ethanamine.

Molecular Properties

Compound Name2-butoxy-N-[2-(2-methylbutylsulfanyl)ethyl]ethanamine
PubChem CID107757478
Molecular FormulaC13H29NOS
Molecular Weight247.45 g/mol
Exact Mass247.20
IUPAC Name2-butoxy-N-[2-(2-methylbutylsulfanyl)ethyl]ethanamine
SMILESCCCCOCCNCCSCC(C)CC
InChIInChI=1S/C13H29NOS/c1-4-6-9-15-10-7-14-8-11-16-12-13(3)5-2/h13-14H,4-12H2,1-3H3
InChIKeyMGZDDVLPDYRPKM-UHFFFAOYSA-N
XLogP3.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.45
LogP ≤ 53.17
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
2-butoxy-N-[2-(3-methylbutan-2-ylsulfanyl)ethyl]ethanamine
CID 107757262
N-(2-methoxyethyl)-4-(2-methylbutylsulfanyl)butan-1-amine
CID 107757462
2-butoxy-N-[2-(2-methylpentoxy)ethyl]ethanamine
CID 103285765
2-butoxy-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 106427700
N-(2-butoxyethyl)-N'-methyl-N'-(2-methylbutyl)ethane-1,2-diamine
CID 62559268
2-methyl-N-(2-undecoxyethyl)butan-1-amine
CID 22091443
2-butoxy-N-[2-(3-methylbut-3-enoxy)ethyl]ethanamine
CID 114470898
2-butoxy-N-[2-(cyclopentylmethylsulfanyl)ethyl]ethanamine
CID 63119973
N-(2-butoxyethyl)heptan-1-amine
CID 61168932
N-[2-(2-methylbutylsulfanyl)ethyl]heptan-2-amine
CID 107757450
4-ethoxy-N-[2-(2-methylpropylsulfanyl)ethyl]butan-1-amine
CID 62576535

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[2-(2-methylbutylsulfanyl)ethyl]ethanamine?
The IUPAC name of 2-butoxy-N-[2-(2-methylbutylsulfanyl)ethyl]ethanamine (CID 107757478) is 2-butoxy-N-[2-(2-methylbutylsulfanyl)ethyl]ethanamine.
What is the SMILES notation for 2-butoxy-N-[2-(2-methylbutylsulfanyl)ethyl]ethanamine?
The canonical SMILES for 2-butoxy-N-[2-(2-methylbutylsulfanyl)ethyl]ethanamine is CCCCOCCNCCSCC(C)CC.
What is the InChIKey of 2-butoxy-N-[2-(2-methylbutylsulfanyl)ethyl]ethanamine?
The InChIKey is MGZDDVLPDYRPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NOS/c1-4-6-9-15-10-7-14-8-11-16-12-13(3)5-2/h13-14H,4-12H2,1-3H3.
What are the key properties of 2-butoxy-N-[2-(2-methylbutylsulfanyl)ethyl]ethanamine?
2-butoxy-N-[2-(2-methylbutylsulfanyl)ethyl]ethanamine has a molecular weight of 247.45 g/mol, XLogP of 3.17, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[2-(2-methylbutylsulfanyl)ethyl]ethanamine is sourced from PubChem (CID 107757478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).