4-[[[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]methyl]oxan-4-ol

C17H27NO3 — CID 81133889

IUPAC4-[[[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]methyl]oxan-4-ol
SMILESCC(C)c1ccc(C(O)CNCC2(O)CCOCC2)cc1
InChIInChI=1S/C17H27NO3/c1-13(2)14-3-5-15(6-4-14)16(19)11-18-12-17(20)7-9-21-10-8-17/h3-6,13,16,18-20H,7-12H2,1-2H3
InChIKeyPLZKOWJEXWJVOE-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.97
Rot. Bonds6

About 4-[[[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]methyl]oxan-4-ol

4-[[[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]methyl]oxan-4-ol (PubChem CID 81133889) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 4-[[[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]methyl]oxan-4-ol
PubChem CID81133889
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name4-[[[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]methyl]oxan-4-ol
SMILESCC(C)c1ccc(C(O)CNCC2(O)CCOCC2)cc1
InChIInChI=1S/C17H27NO3/c1-13(2)14-3-5-15(6-4-14)16(19)11-18-12-17(20)7-9-21-10-8-17/h3-6,13,16,18-20H,7-12H2,1-2H3
InChIKeyPLZKOWJEXWJVOE-UHFFFAOYSA-N
XLogP1.97
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]methyl]oxan-4-ol
CID 81130882
3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]oxolan-3-ol
CID 114143445
3-[[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]methyl]oxolan-3-ol
CID 106100744
N-[(4-hydroxyoxan-4-yl)methyl]-3-(4-propan-2-ylphenyl)butanamide
CID 111486235
4-[[(3-hydroxy-2-methylpropyl)amino]methyl]oxan-4-ol
CID 115746977
1-[[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]methyl]-4-methylcyclohexan-1-ol
CID 65115912
2-(oxan-3-ylmethylamino)-1-(4-propan-2-ylphenyl)ethanol
CID 61019224
2-(2,3-dimethylbutylamino)-1-(4-propan-2-ylphenyl)ethanol
CID 64569516
4-[[(1-propan-2-ylpyrazol-3-yl)methylamino]methyl]oxan-4-ol
CID 81131226
4-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]oxan-4-ol
CID 81131042
4-[[1-(4-ethylphenyl)ethylamino]methyl]oxan-4-ol
CID 81130776
1-cyclopropyl-2-[[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]ethanol
CID 63296177

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]methyl]oxan-4-ol?
The IUPAC name of 4-[[[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]methyl]oxan-4-ol (CID 81133889) is 4-[[[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]methyl]oxan-4-ol is CC(C)c1ccc(C(O)CNCC2(O)CCOCC2)cc1.
What is the InChIKey of 4-[[[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]methyl]oxan-4-ol?
The InChIKey is PLZKOWJEXWJVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-13(2)14-3-5-15(6-4-14)16(19)11-18-12-17(20)7-9-21-10-8-17/h3-6,13,16,18-20H,7-12H2,1-2H3.
What are the key properties of 4-[[[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]methyl]oxan-4-ol?
4-[[[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]methyl]oxan-4-ol has a molecular weight of 293.41 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]methyl]oxan-4-ol is sourced from PubChem (CID 81133889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).