1-(2-butoxyethoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol

C14H31NO4S — CID 106310144

IUPAC1-(2-butoxyethoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol
SMILESCCCCOCCOCC(O)CNCCSCCCO
InChIInChI=1S/C14H31NO4S/c1-2-3-7-18-8-9-19-13-14(17)12-15-5-11-20-10-4-6-16/h14-17H,2-13H2,1H3
InChIKeyZHHCOSNURCZSNW-UHFFFAOYSA-N
MW309.47 g/mol
LogP0.89
Rot. Bonds16

About 1-(2-butoxyethoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol

1-(2-butoxyethoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol (PubChem CID 106310144) has the molecular formula C14H31NO4S and a molecular weight of 309.47 g/mol. Its IUPAC name is 1-(2-butoxyethoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-(2-butoxyethoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol
PubChem CID106310144
Molecular FormulaC14H31NO4S
Molecular Weight309.47 g/mol
Exact Mass309.20
IUPAC Name1-(2-butoxyethoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol
SMILESCCCCOCCOCC(O)CNCCSCCCO
InChIInChI=1S/C14H31NO4S/c1-2-3-7-18-8-9-19-13-14(17)12-15-5-11-20-10-4-6-16/h14-17H,2-13H2,1H3
InChIKeyZHHCOSNURCZSNW-UHFFFAOYSA-N
XLogP0.89
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-butoxyethoxy)-3-(2-butoxyethylamino)propan-2-ol
CID 61171086
4-[(3-butoxy-2-hydroxypropyl)amino]butan-1-ol
CID 107263164
1-(2-ethylhexoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol
CID 106310378
1-butoxy-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol
CID 106427537
1-(3-hydroxypropylamino)-3-octoxypropan-2-ol
CID 60634002
1-[2-(3-hydroxypropylsulfanyl)ethylamino]butan-2-ol
CID 106310213
(2R)-1-(2-aminoethylamino)-3-butoxypropan-2-ol
CID 92574092
(2R)-1-[2-[[(2S)-2-hydroxy-3-pentoxypropyl]amino]ethylamino]-3-pentoxypropan-2-ol
CID 92765334
1-pentoxy-3-(propylamino)propan-2-ol
CID 43275105
1-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propan-2-ol
CID 106310112
4-[(3-butoxy-2-hydroxypropyl)amino]-1-methoxybutan-2-ol
CID 106246483
1-(2-ethoxyethoxy)-3-(pentylamino)propan-2-ol
CID 60632874

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol?
The IUPAC name of 1-(2-butoxyethoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol (CID 106310144) is 1-(2-butoxyethoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol.
What is the SMILES notation for 1-(2-butoxyethoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol?
The canonical SMILES for 1-(2-butoxyethoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol is CCCCOCCOCC(O)CNCCSCCCO.
What is the InChIKey of 1-(2-butoxyethoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol?
The InChIKey is ZHHCOSNURCZSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO4S/c1-2-3-7-18-8-9-19-13-14(17)12-15-5-11-20-10-4-6-16/h14-17H,2-13H2,1H3.
What are the key properties of 1-(2-butoxyethoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol?
1-(2-butoxyethoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol has a molecular weight of 309.47 g/mol, XLogP of 0.89, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol is sourced from PubChem (CID 106310144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).