1-[(2,6-dimethylphenyl)-phenylmethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol

C25H35NO2 — CID 14810479

IUPAC1-[(2,6-dimethylphenyl)-phenylmethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
SMILESCc1cccc(C)c1C(OCC(O)CN1C(C)CCCC1C)c1ccccc1
InChIInChI=1S/C25H35NO2/c1-18-10-8-11-19(2)24(18)25(22-14-6-5-7-15-22)28-17-23(27)16-26-20(3)12-9-13-21(26)4/h5-8,10-11,14-15,20-21,23,25,27H,9,12-13,16-17H2,1-4H3
InChIKeyJMYDSBJBDDAFKE-UHFFFAOYSA-N
MW381.56 g/mol
LogP5.03
Rot. Bonds7

About 1-[(2,6-dimethylphenyl)-phenylmethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol

1-[(2,6-dimethylphenyl)-phenylmethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol (PubChem CID 14810479) has the molecular formula C25H35NO2 and a molecular weight of 381.56 g/mol. Its IUPAC name is 1-[(2,6-dimethylphenyl)-phenylmethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[(2,6-dimethylphenyl)-phenylmethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
PubChem CID14810479
Molecular FormulaC25H35NO2
Molecular Weight381.56 g/mol
Exact Mass381.27
IUPAC Name1-[(2,6-dimethylphenyl)-phenylmethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
SMILESCc1cccc(C)c1C(OCC(O)CN1C(C)CCCC1C)c1ccccc1
InChIInChI=1S/C25H35NO2/c1-18-10-8-11-19(2)24(18)25(22-14-6-5-7-15-22)28-17-23(27)16-26-20(3)12-9-13-21(26)4/h5-8,10-11,14-15,20-21,23,25,27H,9,12-13,16-17H2,1-4H3
InChIKeyJMYDSBJBDDAFKE-UHFFFAOYSA-N
XLogP5.03
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethylphenyl)-phenylmethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol?
The IUPAC name of 1-[(2,6-dimethylphenyl)-phenylmethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol (CID 14810479) is 1-[(2,6-dimethylphenyl)-phenylmethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[(2,6-dimethylphenyl)-phenylmethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol?
The canonical SMILES for 1-[(2,6-dimethylphenyl)-phenylmethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol is Cc1cccc(C)c1C(OCC(O)CN1C(C)CCCC1C)c1ccccc1.
What is the InChIKey of 1-[(2,6-dimethylphenyl)-phenylmethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol?
The InChIKey is JMYDSBJBDDAFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO2/c1-18-10-8-11-19(2)24(18)25(22-14-6-5-7-15-22)28-17-23(27)16-26-20(3)12-9-13-21(26)4/h5-8,10-11,14-15,20-21,23,25,27H,9,12-13,16-17H2,1-4H3.
What are the key properties of 1-[(2,6-dimethylphenyl)-phenylmethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol?
1-[(2,6-dimethylphenyl)-phenylmethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol has a molecular weight of 381.56 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethylphenyl)-phenylmethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 14810479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).