3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]phenol

C21H27NO2 — CID 53387716

IUPAC3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]phenol
SMILESCC1(C)CC(CCNc2cccc(O)c2)(c2ccccc2)CCO1
InChIInChI=1S/C21H27NO2/c1-20(2)16-21(12-14-24-20,17-7-4-3-5-8-17)11-13-22-18-9-6-10-19(23)15-18/h3-10,15,22-23H,11-14,16H2,1-2H3
InChIKeySLTAGALKZAWBTD-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.72
Rot. Bonds5

About 3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]phenol

3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]phenol (PubChem CID 53387716) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]phenol.

Molecular Properties

Compound Name3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]phenol
PubChem CID53387716
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]phenol
SMILESCC1(C)CC(CCNc2cccc(O)c2)(c2ccccc2)CCO1
InChIInChI=1S/C21H27NO2/c1-20(2)16-21(12-14-24-20,17-7-4-3-5-8-17)11-13-22-18-9-6-10-19(23)15-18/h3-10,15,22-23H,11-14,16H2,1-2H3
InChIKeySLTAGALKZAWBTD-UHFFFAOYSA-N
XLogP4.72
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]phenol?
The IUPAC name of 3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]phenol (CID 53387716) is 3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]phenol.
What is the SMILES notation for 3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]phenol?
The canonical SMILES for 3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]phenol is CC1(C)CC(CCNc2cccc(O)c2)(c2ccccc2)CCO1.
What is the InChIKey of 3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]phenol?
The InChIKey is SLTAGALKZAWBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-20(2)16-21(12-14-24-20,17-7-4-3-5-8-17)11-13-22-18-9-6-10-19(23)15-18/h3-10,15,22-23H,11-14,16H2,1-2H3.
What are the key properties of 3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]phenol?
3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]phenol has a molecular weight of 325.45 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]phenol is sourced from PubChem (CID 53387716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).