1-hexoxy-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol

C15H29N3O2 — CID 80688585

IUPAC1-hexoxy-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol
SMILESCCCCCCOCC(O)CNCCc1cnn(C)c1
InChIInChI=1S/C15H29N3O2/c1-3-4-5-6-9-20-13-15(19)11-16-8-7-14-10-17-18(2)12-14/h10,12,15-16,19H,3-9,11,13H2,1-2H3
InChIKeyQOCJDUBFBLZSRG-UHFFFAOYSA-N
MW283.42 g/mol
LogP1.51
Rot. Bonds12

About 1-hexoxy-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol

1-hexoxy-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol (PubChem CID 80688585) has the molecular formula C15H29N3O2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 1-hexoxy-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-hexoxy-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol
PubChem CID80688585
Molecular FormulaC15H29N3O2
Molecular Weight283.42 g/mol
Exact Mass283.23
IUPAC Name1-hexoxy-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol
SMILESCCCCCCOCC(O)CNCCc1cnn(C)c1
InChIInChI=1S/C15H29N3O2/c1-3-4-5-6-9-20-13-15(19)11-16-8-7-14-10-17-18(2)12-14/h10,12,15-16,19H,3-9,11,13H2,1-2H3
InChIKeyQOCJDUBFBLZSRG-UHFFFAOYSA-N
XLogP1.51
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 51.51
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

(2R)-1-[2-[[(2S)-2-hydroxy-3-pentoxypropyl]amino]ethylamino]-3-pentoxypropan-2-ol
CID 92765334
1-hexoxy-3-[2-(3-methylphenyl)ethylamino]propan-2-ol
CID 62314096
1-(4-bromophenoxy)-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol
CID 80683818
1-pentoxy-3-(propylamino)propan-2-ol
CID 43275105
1-hexoxy-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propan-2-ol
CID 106399827
1-(1-methylpyrazol-4-yl)tetradecan-3-ol
CID 103027779
3-methyl-1-[2-(1-methylpyrazol-4-yl)ethylamino]butan-2-ol
CID 103002168
1-(3-hydroxypropylamino)-3-octoxypropan-2-ol
CID 60634002
1-(3-ethoxypropylamino)-3-octoxypropan-2-ol
CID 60634251
2,2-dicyclopropyl-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 103001567
1-hexoxy-3-(pyridin-4-ylmethylamino)propan-2-ol
CID 60633945
4-[(2-hydroxy-3-octoxypropyl)amino]-1-methoxybutan-2-ol
CID 106246427

Frequently Asked Questions

What is the IUPAC name of 1-hexoxy-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol?
The IUPAC name of 1-hexoxy-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol (CID 80688585) is 1-hexoxy-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol.
What is the SMILES notation for 1-hexoxy-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol?
The canonical SMILES for 1-hexoxy-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol is CCCCCCOCC(O)CNCCc1cnn(C)c1.
What is the InChIKey of 1-hexoxy-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol?
The InChIKey is QOCJDUBFBLZSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2/c1-3-4-5-6-9-20-13-15(19)11-16-8-7-14-10-17-18(2)12-14/h10,12,15-16,19H,3-9,11,13H2,1-2H3.
What are the key properties of 1-hexoxy-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol?
1-hexoxy-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol has a molecular weight of 283.42 g/mol, XLogP of 1.51, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxy-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol is sourced from PubChem (CID 80688585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).