1-butoxy-3-[2-(methylamino)cyclohexyl]oxypropan-2-ol

C14H29NO3 — CID 107263496

IUPAC1-butoxy-3-[2-(methylamino)cyclohexyl]oxypropan-2-ol
SMILESCCCCOCC(O)COC1CCCCC1NC
InChIInChI=1S/C14H29NO3/c1-3-4-9-17-10-12(16)11-18-14-8-6-5-7-13(14)15-2/h12-16H,3-11H2,1-2H3
InChIKeyURNYOLGVAIUPCL-UHFFFAOYSA-N
MW259.39 g/mol
LogP1.71
Rot. Bonds9

About 1-butoxy-3-[2-(methylamino)cyclohexyl]oxypropan-2-ol

1-butoxy-3-[2-(methylamino)cyclohexyl]oxypropan-2-ol (PubChem CID 107263496) has the molecular formula C14H29NO3 and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-butoxy-3-[2-(methylamino)cyclohexyl]oxypropan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-[2-(methylamino)cyclohexyl]oxypropan-2-ol
PubChem CID107263496
Molecular FormulaC14H29NO3
Molecular Weight259.39 g/mol
Exact Mass259.21
IUPAC Name1-butoxy-3-[2-(methylamino)cyclohexyl]oxypropan-2-ol
SMILESCCCCOCC(O)COC1CCCCC1NC
InChIInChI=1S/C14H29NO3/c1-3-4-9-17-10-12(16)11-18-14-8-6-5-7-13(14)15-2/h12-16H,3-11H2,1-2H3
InChIKeyURNYOLGVAIUPCL-UHFFFAOYSA-N
XLogP1.71
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 51.71
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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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-[2-(methylamino)cyclohexyl]oxypropan-2-ol?
The IUPAC name of 1-butoxy-3-[2-(methylamino)cyclohexyl]oxypropan-2-ol (CID 107263496) is 1-butoxy-3-[2-(methylamino)cyclohexyl]oxypropan-2-ol.
What is the SMILES notation for 1-butoxy-3-[2-(methylamino)cyclohexyl]oxypropan-2-ol?
The canonical SMILES for 1-butoxy-3-[2-(methylamino)cyclohexyl]oxypropan-2-ol is CCCCOCC(O)COC1CCCCC1NC.
What is the InChIKey of 1-butoxy-3-[2-(methylamino)cyclohexyl]oxypropan-2-ol?
The InChIKey is URNYOLGVAIUPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO3/c1-3-4-9-17-10-12(16)11-18-14-8-6-5-7-13(14)15-2/h12-16H,3-11H2,1-2H3.
What are the key properties of 1-butoxy-3-[2-(methylamino)cyclohexyl]oxypropan-2-ol?
1-butoxy-3-[2-(methylamino)cyclohexyl]oxypropan-2-ol has a molecular weight of 259.39 g/mol, XLogP of 1.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-[2-(methylamino)cyclohexyl]oxypropan-2-ol is sourced from PubChem (CID 107263496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).