4-[[(3-ethoxy-2-hydroxypropyl)-methylamino]methyl]cyclohexan-1-ol

C13H27NO3 — CID 140561752

IUPAC4-[[(3-ethoxy-2-hydroxypropyl)-methylamino]methyl]cyclohexan-1-ol
SMILESCCOCC(O)CN(C)CC1CCC(O)CC1
InChIInChI=1S/C13H27NO3/c1-3-17-10-13(16)9-14(2)8-11-4-6-12(15)7-5-11/h11-13,15-16H,3-10H2,1-2H3
InChIKeyVISQWXHXXPIJBB-UHFFFAOYSA-N
MW245.36 g/mol
LogP0.87
Rot. Bonds7

About 4-[[(3-ethoxy-2-hydroxypropyl)-methylamino]methyl]cyclohexan-1-ol

4-[[(3-ethoxy-2-hydroxypropyl)-methylamino]methyl]cyclohexan-1-ol (PubChem CID 140561752) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is 4-[[(3-ethoxy-2-hydroxypropyl)-methylamino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[(3-ethoxy-2-hydroxypropyl)-methylamino]methyl]cyclohexan-1-ol
PubChem CID140561752
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name4-[[(3-ethoxy-2-hydroxypropyl)-methylamino]methyl]cyclohexan-1-ol
SMILESCCOCC(O)CN(C)CC1CCC(O)CC1
InChIInChI=1S/C13H27NO3/c1-3-17-10-13(16)9-14(2)8-11-4-6-12(15)7-5-11/h11-13,15-16H,3-10H2,1-2H3
InChIKeyVISQWXHXXPIJBB-UHFFFAOYSA-N
XLogP0.87
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3-ethoxy-2-hydroxypropyl)-methylamino]methyl]cyclohexan-1-ol?
The IUPAC name of 4-[[(3-ethoxy-2-hydroxypropyl)-methylamino]methyl]cyclohexan-1-ol (CID 140561752) is 4-[[(3-ethoxy-2-hydroxypropyl)-methylamino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[[(3-ethoxy-2-hydroxypropyl)-methylamino]methyl]cyclohexan-1-ol?
The canonical SMILES for 4-[[(3-ethoxy-2-hydroxypropyl)-methylamino]methyl]cyclohexan-1-ol is CCOCC(O)CN(C)CC1CCC(O)CC1.
What is the InChIKey of 4-[[(3-ethoxy-2-hydroxypropyl)-methylamino]methyl]cyclohexan-1-ol?
The InChIKey is VISQWXHXXPIJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-3-17-10-13(16)9-14(2)8-11-4-6-12(15)7-5-11/h11-13,15-16H,3-10H2,1-2H3.
What are the key properties of 4-[[(3-ethoxy-2-hydroxypropyl)-methylamino]methyl]cyclohexan-1-ol?
4-[[(3-ethoxy-2-hydroxypropyl)-methylamino]methyl]cyclohexan-1-ol has a molecular weight of 245.36 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-ethoxy-2-hydroxypropyl)-methylamino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 140561752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).