3-[2-(3-methylbutoxy)ethylamino]-2-methylsulfanylbutan-1-ol

C12H27NO2S — CID 106160608

IUPAC3-[2-(3-methylbutoxy)ethylamino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NCCOCCC(C)C
InChIInChI=1S/C12H27NO2S/c1-10(2)5-7-15-8-6-13-11(3)12(9-14)16-4/h10-14H,5-9H2,1-4H3
InChIKeyJENIAQFHYOSXQC-UHFFFAOYSA-N
MW249.42 g/mol
LogP1.75
Rot. Bonds10

About 3-[2-(3-methylbutoxy)ethylamino]-2-methylsulfanylbutan-1-ol

3-[2-(3-methylbutoxy)ethylamino]-2-methylsulfanylbutan-1-ol (PubChem CID 106160608) has the molecular formula C12H27NO2S and a molecular weight of 249.42 g/mol. Its IUPAC name is 3-[2-(3-methylbutoxy)ethylamino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[2-(3-methylbutoxy)ethylamino]-2-methylsulfanylbutan-1-ol
PubChem CID106160608
Molecular FormulaC12H27NO2S
Molecular Weight249.42 g/mol
Exact Mass249.18
IUPAC Name3-[2-(3-methylbutoxy)ethylamino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NCCOCCC(C)C
InChIInChI=1S/C12H27NO2S/c1-10(2)5-7-15-8-6-13-11(3)12(9-14)16-4/h10-14H,5-9H2,1-4H3
InChIKeyJENIAQFHYOSXQC-UHFFFAOYSA-N
XLogP1.75
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-hydroxybutylamino)-2-methylsulfanylbutan-1-ol
CID 106160735
3-(2,2-dimethoxyethylamino)-2-methylsulfanylbutan-1-ol
CID 106158604
N-[2-[2-(3-methylbutoxy)ethoxy]ethyl]propan-2-amine;molecular hydrogen
CID 171507882
2-[2-(3-methylbutoxy)ethylamino]ethanol
CID 61483708
3-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylbutan-1-ol
CID 106160798
3-(2-bromoprop-2-enylamino)-2-methylsulfanylbutan-1-ol
CID 106160834
2-N-[2-(3-methylbutoxy)ethyl]propane-1,2-diamine
CID 103389691
1-bromo-N-[2-(3-methylbutoxy)ethyl]propan-2-amine
CID 107859702
3-(2,6-dimethylheptan-4-ylamino)-2-methylsulfanylbutan-1-ol
CID 103785156
2-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid
CID 106162362
2-methylsulfanyl-3-[2-(4-nitrophenoxy)ethylamino]butan-1-ol
CID 106160895
N-ethyl-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanamide
CID 106160739

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylbutoxy)ethylamino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[2-(3-methylbutoxy)ethylamino]-2-methylsulfanylbutan-1-ol (CID 106160608) is 3-[2-(3-methylbutoxy)ethylamino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[2-(3-methylbutoxy)ethylamino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[2-(3-methylbutoxy)ethylamino]-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)NCCOCCC(C)C.
What is the InChIKey of 3-[2-(3-methylbutoxy)ethylamino]-2-methylsulfanylbutan-1-ol?
The InChIKey is JENIAQFHYOSXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2S/c1-10(2)5-7-15-8-6-13-11(3)12(9-14)16-4/h10-14H,5-9H2,1-4H3.
What are the key properties of 3-[2-(3-methylbutoxy)ethylamino]-2-methylsulfanylbutan-1-ol?
3-[2-(3-methylbutoxy)ethylamino]-2-methylsulfanylbutan-1-ol has a molecular weight of 249.42 g/mol, XLogP of 1.75, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylbutoxy)ethylamino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 106160608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).