1-hexoxy-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propan-2-ol

C16H31N3O2 — CID 78989733

IUPAC1-hexoxy-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propan-2-ol
SMILESCCCCCCOCC(O)CNCc1c(C)nn(C)c1C
InChIInChI=1S/C16H31N3O2/c1-5-6-7-8-9-21-12-15(20)10-17-11-16-13(2)18-19(4)14(16)3/h15,17,20H,5-12H2,1-4H3
InChIKeyXACDYAUXQCHBPC-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.08
Rot. Bonds11

About 1-hexoxy-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propan-2-ol

1-hexoxy-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propan-2-ol (PubChem CID 78989733) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 1-hexoxy-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propan-2-ol.

Molecular Properties

Compound Name1-hexoxy-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propan-2-ol
PubChem CID78989733
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name1-hexoxy-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propan-2-ol
SMILESCCCCCCOCC(O)CNCc1c(C)nn(C)c1C
InChIInChI=1S/C16H31N3O2/c1-5-6-7-8-9-21-12-15(20)10-17-11-16-13(2)18-19(4)14(16)3/h15,17,20H,5-12H2,1-4H3
InChIKeyXACDYAUXQCHBPC-UHFFFAOYSA-N
XLogP2.08
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.08
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-cyclopentyloxy-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propan-2-ol
CID 78989836
1-[(5-methyl-1,3-oxazol-2-yl)methylamino]-3-octoxypropan-2-ol
CID 106371765
1-hexoxy-3-(pyridin-4-ylmethylamino)propan-2-ol
CID 60633945
2-methyl-1-(3-octoxypropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950901
(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-[(5-methylthiophen-2-yl)methylamino]-3-octoxypropan-2-ol
CID 60969907
1-hexoxy-3-(pyridin-2-ylmethylamino)propan-2-ol
CID 60633804
2,2-difluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
CID 78958688
1-hexoxy-3-(pyridazin-3-ylmethylamino)propan-2-ol
CID 106895709
1-(3-hydroxypropylamino)-3-octoxypropan-2-ol
CID 60634002
1-(3-ethoxypropylamino)-3-octoxypropan-2-ol
CID 60634251

Frequently Asked Questions

What is the IUPAC name of 1-hexoxy-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propan-2-ol?
The IUPAC name of 1-hexoxy-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propan-2-ol (CID 78989733) is 1-hexoxy-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propan-2-ol.
What is the SMILES notation for 1-hexoxy-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propan-2-ol?
The canonical SMILES for 1-hexoxy-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propan-2-ol is CCCCCCOCC(O)CNCc1c(C)nn(C)c1C.
What is the InChIKey of 1-hexoxy-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propan-2-ol?
The InChIKey is XACDYAUXQCHBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-5-6-7-8-9-21-12-15(20)10-17-11-16-13(2)18-19(4)14(16)3/h15,17,20H,5-12H2,1-4H3.
What are the key properties of 1-hexoxy-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propan-2-ol?
1-hexoxy-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propan-2-ol has a molecular weight of 297.44 g/mol, XLogP of 2.08, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxy-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propan-2-ol is sourced from PubChem (CID 78989733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).