1-(4-methylpentoxy)-3-(3-methylsulfonylpropylamino)propan-2-ol

C13H29NO4S — CID 54905327

IUPAC1-(4-methylpentoxy)-3-(3-methylsulfonylpropylamino)propan-2-ol
SMILESCC(C)CCCOCC(O)CNCCCS(C)(=O)=O
InChIInChI=1S/C13H29NO4S/c1-12(2)6-4-8-18-11-13(15)10-14-7-5-9-19(3,16)17/h12-15H,4-11H2,1-3H3
InChIKeyVKEWWHXHURQPAB-UHFFFAOYSA-N
MW295.44 g/mol
LogP0.82
Rot. Bonds12

About 1-(4-methylpentoxy)-3-(3-methylsulfonylpropylamino)propan-2-ol

1-(4-methylpentoxy)-3-(3-methylsulfonylpropylamino)propan-2-ol (PubChem CID 54905327) has the molecular formula C13H29NO4S and a molecular weight of 295.44 g/mol. Its IUPAC name is 1-(4-methylpentoxy)-3-(3-methylsulfonylpropylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-methylpentoxy)-3-(3-methylsulfonylpropylamino)propan-2-ol
PubChem CID54905327
Molecular FormulaC13H29NO4S
Molecular Weight295.44 g/mol
Exact Mass295.18
IUPAC Name1-(4-methylpentoxy)-3-(3-methylsulfonylpropylamino)propan-2-ol
SMILESCC(C)CCCOCC(O)CNCCCS(C)(=O)=O
InChIInChI=1S/C13H29NO4S/c1-12(2)6-4-8-18-11-13(15)10-14-7-5-9-19(3,16)17/h12-15H,4-11H2,1-3H3
InChIKeyVKEWWHXHURQPAB-UHFFFAOYSA-N
XLogP0.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.44
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylpentoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585726
methyl 3-[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]propanoate
CID 54935915
1-(4-methoxybutylamino)-3-(4-methylpentoxy)propan-2-ol
CID 60971092
1-(cyclopropylmethoxy)-3-(3-methylsulfonylpropylamino)propan-2-ol
CID 54905370
1-(4-methylpentoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol
CID 60669637
1-(4-methylpentoxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol
CID 115518703
1-(2-aminoethylamino)-3-(7-methyloctoxy)propan-2-ol
CID 175928997
(2R)-1-[2-[[(2R)-2-hydroxy-3-(3-methylbutoxy)propyl]amino]ethylamino]-3-(3-methylbutoxy)propan-2-ol
CID 92759286
1-ethoxy-3-(4-methylpentylamino)propan-2-ol
CID 63933585
1-(2-cyclobutylethylamino)-3-(4-methylpentoxy)propan-2-ol
CID 113478776
1-ethoxy-3-(5-methylhexylamino)propan-2-ol
CID 115325282
1-ethoxy-3-(2-methylsulfonylethylamino)propan-2-ol
CID 63934625

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpentoxy)-3-(3-methylsulfonylpropylamino)propan-2-ol?
The IUPAC name of 1-(4-methylpentoxy)-3-(3-methylsulfonylpropylamino)propan-2-ol (CID 54905327) is 1-(4-methylpentoxy)-3-(3-methylsulfonylpropylamino)propan-2-ol.
What is the SMILES notation for 1-(4-methylpentoxy)-3-(3-methylsulfonylpropylamino)propan-2-ol?
The canonical SMILES for 1-(4-methylpentoxy)-3-(3-methylsulfonylpropylamino)propan-2-ol is CC(C)CCCOCC(O)CNCCCS(C)(=O)=O.
What is the InChIKey of 1-(4-methylpentoxy)-3-(3-methylsulfonylpropylamino)propan-2-ol?
The InChIKey is VKEWWHXHURQPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO4S/c1-12(2)6-4-8-18-11-13(15)10-14-7-5-9-19(3,16)17/h12-15H,4-11H2,1-3H3.
What are the key properties of 1-(4-methylpentoxy)-3-(3-methylsulfonylpropylamino)propan-2-ol?
1-(4-methylpentoxy)-3-(3-methylsulfonylpropylamino)propan-2-ol has a molecular weight of 295.44 g/mol, XLogP of 0.82, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpentoxy)-3-(3-methylsulfonylpropylamino)propan-2-ol is sourced from PubChem (CID 54905327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).