1-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propan-2-amine

C13H29NO3S — CID 113427112

IUPAC1-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propan-2-amine
SMILESCCCCOCCOCCOCCSCC(C)N
InChIInChI=1S/C13H29NO3S/c1-3-4-5-15-6-7-16-8-9-17-10-11-18-12-13(2)14/h13H,3-12,14H2,1-2H3
InChIKeyXBWLCAXYKMWHEC-UHFFFAOYSA-N
MW279.45 g/mol
LogP1.92
Rot. Bonds14

About 1-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propan-2-amine

1-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propan-2-amine (PubChem CID 113427112) has the molecular formula C13H29NO3S and a molecular weight of 279.45 g/mol. Its IUPAC name is 1-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propan-2-amine.

Molecular Properties

Compound Name1-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propan-2-amine
PubChem CID113427112
Molecular FormulaC13H29NO3S
Molecular Weight279.45 g/mol
Exact Mass279.19
IUPAC Name1-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propan-2-amine
SMILESCCCCOCCOCCOCCSCC(C)N
InChIInChI=1S/C13H29NO3S/c1-3-4-5-15-6-7-16-8-9-17-10-11-18-12-13(2)14/h13H,3-12,14H2,1-2H3
InChIKeyXBWLCAXYKMWHEC-UHFFFAOYSA-N
XLogP1.92
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-methoxypropoxy)ethylsulfanyl]propan-2-amine
CID 103180189
(2R)-2-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propanoic acid
CID 104563565
(2R)-2-amino-3-(2-butoxyethylsulfanyl)propanoic acid
CID 61149860
1-[2-[2-[2-(2-butylsulfanylethoxy)ethoxy]ethoxy]ethoxy]butane
CID 4194759
(2R)-1-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propan-2-amine
CID 104560995
1-(2-butoxyethoxy)propan-2-amine
CID 43127528
1-(2-aminopropylsulfanyl)-3-butoxypropan-2-ol
CID 107263348
(2R)-1-(2-methoxyethylsulfanyl)propan-2-amine
CID 104889147
2-butoxy-N-[2-(2-methylpropylsulfanyl)ethyl]ethanamine
CID 62576536
2-[2-(2-butoxyethoxy)ethoxy]ethane-1,1-diamine
CID 22901827
aluminum;1-butoxybutane;hydride
CID 174684135
3-(2-butoxyethoxy)butan-2-amine
CID 61351775

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propan-2-amine?
The IUPAC name of 1-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propan-2-amine (CID 113427112) is 1-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propan-2-amine.
What is the SMILES notation for 1-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propan-2-amine?
The canonical SMILES for 1-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propan-2-amine is CCCCOCCOCCOCCSCC(C)N.
What is the InChIKey of 1-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propan-2-amine?
The InChIKey is XBWLCAXYKMWHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO3S/c1-3-4-5-15-6-7-16-8-9-17-10-11-18-12-13(2)14/h13H,3-12,14H2,1-2H3.
What are the key properties of 1-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propan-2-amine?
1-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propan-2-amine has a molecular weight of 279.45 g/mol, XLogP of 1.92, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propan-2-amine is sourced from PubChem (CID 113427112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).