2-[cyclohexyl(propan-2-yloxy)methyl]pyridine;2-[phenyl(propan-2-yloxy)methyl]pyridine;propane;2-[propan-2-yloxy(pyridin-2-yl)methyl]pyridine

C53H80N4O3 — CID 160882666

IUPAC2-[cyclohexyl(propan-2-yloxy)methyl]pyridine;2-[phenyl(propan-2-yloxy)methyl]pyridine;propane;2-[propan-2-yloxy(pyridin-2-yl)methyl]pyridine
SMILESCC(C)OC(c1ccccc1)c1ccccn1.CC(C)OC(c1ccccn1)C1CCCCC1.CC(C)OC(c1ccccn1)c1ccccn1.CCC.CCC.CCC
InChIInChI=1S/C15H23NO.C15H17NO.C14H16N2O.3C3H8/c2*1-12(2)17-15(13-8-4-3-5-9-13)14-10-6-7-11-16-14;1-11(2)17-14(12-7-3-5-9-15-12)13-8-4-6-10-16-13;3*1-3-2/h6-7,10-13,15H,3-5,8-9H2,1-2H3;3-12,15H,1-2H3;3-11,14H,1-2H3;3*3H2,1-2H3
InChIKeySNFUVGLUHLELCT-UHFFFAOYSA-N
MW821.25 g/mol
LogP14.96
Rot. Bonds12

About 2-[cyclohexyl(propan-2-yloxy)methyl]pyridine;2-[phenyl(propan-2-yloxy)methyl]pyridine;propane;2-[propan-2-yloxy(pyridin-2-yl)methyl]pyridine

2-[cyclohexyl(propan-2-yloxy)methyl]pyridine;2-[phenyl(propan-2-yloxy)methyl]pyridine;propane;2-[propan-2-yloxy(pyridin-2-yl)methyl]pyridine (PubChem CID 160882666) has the molecular formula C53H80N4O3 and a molecular weight of 821.25 g/mol. Its IUPAC name is 2-[cyclohexyl(propan-2-yloxy)methyl]pyridine;2-[phenyl(propan-2-yloxy)methyl]pyridine;propane;2-[propan-2-yloxy(pyridin-2-yl)methyl]pyridine.

Molecular Properties

Compound Name2-[cyclohexyl(propan-2-yloxy)methyl]pyridine;2-[phenyl(propan-2-yloxy)methyl]pyridine;propane;2-[propan-2-yloxy(pyridin-2-yl)methyl]pyridine
PubChem CID160882666
Molecular FormulaC53H80N4O3
Molecular Weight821.25 g/mol
Exact Mass820.62
IUPAC Name2-[cyclohexyl(propan-2-yloxy)methyl]pyridine;2-[phenyl(propan-2-yloxy)methyl]pyridine;propane;2-[propan-2-yloxy(pyridin-2-yl)methyl]pyridine
SMILESCC(C)OC(c1ccccc1)c1ccccn1.CC(C)OC(c1ccccn1)C1CCCCC1.CC(C)OC(c1ccccn1)c1ccccn1.CCC.CCC.CCC
InChIInChI=1S/C15H23NO.C15H17NO.C14H16N2O.3C3H8/c2*1-12(2)17-15(13-8-4-3-5-9-13)14-10-6-7-11-16-14;1-11(2)17-14(12-7-3-5-9-15-12)13-8-4-6-10-16-13;3*1-3-2/h6-7,10-13,15H,3-5,8-9H2,1-2H3;3-12,15H,1-2H3;3-11,14H,1-2H3;3*3H2,1-2H3
InChIKeySNFUVGLUHLELCT-UHFFFAOYSA-N
XLogP14.96
TPSA79.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.25
LogP ≤ 514.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1S)-1-cyclohexylethyl]pyridine
CID 130409266
(1R,2S)-1-cyclohexyl-2-phenyl-2-pyridin-2-ylethanol
CID 125488579
2-[cyclohexyl(disulfanyloxy)methyl]-5-[4-[pyridin-2-yl(sulfanyloxy)methyl]phenyl]pyridine
CID 123583653
(1R)-1-cyclopentyl-N-[phenyl(pyridin-2-yl)methyl]ethanamine
CID 81389751
1-cyclohexyl-N-ethyl-2-pyridin-2-ylpropan-1-amine
CID 66447813
[cyclohexyl(phenyl)methyl] 2-methylpropanoate;propane
CID 158475695
[cyclohexyl(propoxy)methyl]benzene
CID 155279791
[(R)-phenyl(pyridin-2-yl)methyl] cyclobutanecarboxylate
CID 95916441
1-cyclooctyl-2-pyridin-2-ylpropan-1-amine
CID 66448173
N-[(1S)-1-pyridin-2-ylethyl]cycloheptanamine
CID 28647798
N-[(1S)-1-pyridin-2-ylethyl]cyclododecanamine
CID 29052683
N-(1-pyridin-2-ylethyl)cyclooctanamine
CID 43178142

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl(propan-2-yloxy)methyl]pyridine;2-[phenyl(propan-2-yloxy)methyl]pyridine;propane;2-[propan-2-yloxy(pyridin-2-yl)methyl]pyridine?
The IUPAC name of 2-[cyclohexyl(propan-2-yloxy)methyl]pyridine;2-[phenyl(propan-2-yloxy)methyl]pyridine;propane;2-[propan-2-yloxy(pyridin-2-yl)methyl]pyridine (CID 160882666) is 2-[cyclohexyl(propan-2-yloxy)methyl]pyridine;2-[phenyl(propan-2-yloxy)methyl]pyridine;propane;2-[propan-2-yloxy(pyridin-2-yl)methyl]pyridine.
What is the SMILES notation for 2-[cyclohexyl(propan-2-yloxy)methyl]pyridine;2-[phenyl(propan-2-yloxy)methyl]pyridine;propane;2-[propan-2-yloxy(pyridin-2-yl)methyl]pyridine?
The canonical SMILES for 2-[cyclohexyl(propan-2-yloxy)methyl]pyridine;2-[phenyl(propan-2-yloxy)methyl]pyridine;propane;2-[propan-2-yloxy(pyridin-2-yl)methyl]pyridine is CC(C)OC(c1ccccc1)c1ccccn1.CC(C)OC(c1ccccn1)C1CCCCC1.CC(C)OC(c1ccccn1)c1ccccn1.CCC.CCC.CCC.
What is the InChIKey of 2-[cyclohexyl(propan-2-yloxy)methyl]pyridine;2-[phenyl(propan-2-yloxy)methyl]pyridine;propane;2-[propan-2-yloxy(pyridin-2-yl)methyl]pyridine?
The InChIKey is SNFUVGLUHLELCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO.C15H17NO.C14H16N2O.3C3H8/c2*1-12(2)17-15(13-8-4-3-5-9-13)14-10-6-7-11-16-14;1-11(2)17-14(12-7-3-5-9-15-12)13-8-4-6-10-16-13;3*1-3-2/h6-7,10-13,15H,3-5,8-9H2,1-2H3;3-12,15H,1-2H3;3-11,14H,1-2H3;3*3H2,1-2H3.
What are the key properties of 2-[cyclohexyl(propan-2-yloxy)methyl]pyridine;2-[phenyl(propan-2-yloxy)methyl]pyridine;propane;2-[propan-2-yloxy(pyridin-2-yl)methyl]pyridine?
2-[cyclohexyl(propan-2-yloxy)methyl]pyridine;2-[phenyl(propan-2-yloxy)methyl]pyridine;propane;2-[propan-2-yloxy(pyridin-2-yl)methyl]pyridine has a molecular weight of 821.25 g/mol, XLogP of 14.96, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl(propan-2-yloxy)methyl]pyridine;2-[phenyl(propan-2-yloxy)methyl]pyridine;propane;2-[propan-2-yloxy(pyridin-2-yl)methyl]pyridine is sourced from PubChem (CID 160882666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).