3-[(2-hydroxy-3-octoxypropyl)amino]-1-methylpyrrolidin-2-one

C16H32N2O3 — CID 106256661

IUPAC3-[(2-hydroxy-3-octoxypropyl)amino]-1-methylpyrrolidin-2-one
SMILESCCCCCCCCOCC(O)CNC1CCN(C)C1=O
InChIInChI=1S/C16H32N2O3/c1-3-4-5-6-7-8-11-21-13-14(19)12-17-15-9-10-18(2)16(15)20/h14-15,17,19H,3-13H2,1-2H3
InChIKeySPHWBFICNJDGNO-UHFFFAOYSA-N
MW300.44 g/mol
LogP1.54
Rot. Bonds12

About 3-[(2-hydroxy-3-octoxypropyl)amino]-1-methylpyrrolidin-2-one

3-[(2-hydroxy-3-octoxypropyl)amino]-1-methylpyrrolidin-2-one (PubChem CID 106256661) has the molecular formula C16H32N2O3 and a molecular weight of 300.44 g/mol. Its IUPAC name is 3-[(2-hydroxy-3-octoxypropyl)amino]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[(2-hydroxy-3-octoxypropyl)amino]-1-methylpyrrolidin-2-one
PubChem CID106256661
Molecular FormulaC16H32N2O3
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Name3-[(2-hydroxy-3-octoxypropyl)amino]-1-methylpyrrolidin-2-one
SMILESCCCCCCCCOCC(O)CNC1CCN(C)C1=O
InChIInChI=1S/C16H32N2O3/c1-3-4-5-6-7-8-11-21-13-14(19)12-17-15-9-10-18(2)16(15)20/h14-15,17,19H,3-13H2,1-2H3
InChIKeySPHWBFICNJDGNO-UHFFFAOYSA-N
XLogP1.54
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 51.54
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

1-hexoxy-3-[(1-methylpiperidin-4-yl)amino]propan-2-ol
CID 60909698
1-[(1-methylpiperidin-4-yl)amino]-3-octoxypropan-2-ol
CID 60909696
1-(cyclobutylamino)-3-hexoxypropan-2-ol
CID 62415937
1-methyl-3-(3-propoxypropylamino)pyrrolidin-2-one
CID 82944318
1-(cyclooctylamino)-3-hexoxypropan-2-ol
CID 60635229
5-[(3-butoxy-2-hydroxypropyl)amino]-1-methylpiperidin-2-one
CID 107262846
1-hexoxy-3-[(2,2,3,3-tetramethylcyclopropyl)amino]propan-2-ol
CID 79357968
1-(1-hydroxyethylamino)-3-octadecoxypropan-2-ol
CID 137434475
1-[(2-methylcyclohexyl)amino]-3-octoxypropan-2-ol
CID 60632322
1-(tert-butylamino)-3-hexadecoxypropan-2-ol
CID 3067046
1-octoxy-3-(thiolan-3-ylamino)propan-2-ol
CID 103062780
1-butoxy-3-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]propan-2-ol
CID 107262875

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-3-octoxypropyl)amino]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[(2-hydroxy-3-octoxypropyl)amino]-1-methylpyrrolidin-2-one (CID 106256661) is 3-[(2-hydroxy-3-octoxypropyl)amino]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[(2-hydroxy-3-octoxypropyl)amino]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[(2-hydroxy-3-octoxypropyl)amino]-1-methylpyrrolidin-2-one is CCCCCCCCOCC(O)CNC1CCN(C)C1=O.
What is the InChIKey of 3-[(2-hydroxy-3-octoxypropyl)amino]-1-methylpyrrolidin-2-one?
The InChIKey is SPHWBFICNJDGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3/c1-3-4-5-6-7-8-11-21-13-14(19)12-17-15-9-10-18(2)16(15)20/h14-15,17,19H,3-13H2,1-2H3.
What are the key properties of 3-[(2-hydroxy-3-octoxypropyl)amino]-1-methylpyrrolidin-2-one?
3-[(2-hydroxy-3-octoxypropyl)amino]-1-methylpyrrolidin-2-one has a molecular weight of 300.44 g/mol, XLogP of 1.54, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-3-octoxypropyl)amino]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 106256661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).