4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[2-(oxolan-3-yl)ethyl]phenol

C22H27NO3 — CID 21110583

IUPAC4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[2-(oxolan-3-yl)ethyl]phenol
SMILESCc1cc(N)c2c(c1Oc1ccc(O)c(CCC3CCOC3)c1)CCC2
InChIInChI=1S/C22H27NO3/c1-14-11-20(23)18-3-2-4-19(18)22(14)26-17-7-8-21(24)16(12-17)6-5-15-9-10-25-13-15/h7-8,11-12,15,24H,2-6,9-10,13,23H2,1H3
InChIKeyLJIHHJVMMIBQCL-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.53
Rot. Bonds5

About 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[2-(oxolan-3-yl)ethyl]phenol

4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[2-(oxolan-3-yl)ethyl]phenol (PubChem CID 21110583) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[2-(oxolan-3-yl)ethyl]phenol.

Molecular Properties

Compound Name4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[2-(oxolan-3-yl)ethyl]phenol
PubChem CID21110583
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[2-(oxolan-3-yl)ethyl]phenol
SMILESCc1cc(N)c2c(c1Oc1ccc(O)c(CCC3CCOC3)c1)CCC2
InChIInChI=1S/C22H27NO3/c1-14-11-20(23)18-3-2-4-19(18)22(14)26-17-7-8-21(24)16(12-17)6-5-15-9-10-25-13-15/h7-8,11-12,15,24H,2-6,9-10,13,23H2,1H3
InChIKeyLJIHHJVMMIBQCL-UHFFFAOYSA-N
XLogP4.53
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[2-(oxolan-3-yl)ethyl]phenol?
The IUPAC name of 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[2-(oxolan-3-yl)ethyl]phenol (CID 21110583) is 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[2-(oxolan-3-yl)ethyl]phenol.
What is the SMILES notation for 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[2-(oxolan-3-yl)ethyl]phenol?
The canonical SMILES for 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[2-(oxolan-3-yl)ethyl]phenol is Cc1cc(N)c2c(c1Oc1ccc(O)c(CCC3CCOC3)c1)CCC2.
What is the InChIKey of 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[2-(oxolan-3-yl)ethyl]phenol?
The InChIKey is LJIHHJVMMIBQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-14-11-20(23)18-3-2-4-19(18)22(14)26-17-7-8-21(24)16(12-17)6-5-15-9-10-25-13-15/h7-8,11-12,15,24H,2-6,9-10,13,23H2,1H3.
What are the key properties of 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[2-(oxolan-3-yl)ethyl]phenol?
4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[2-(oxolan-3-yl)ethyl]phenol has a molecular weight of 353.46 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[2-(oxolan-3-yl)ethyl]phenol is sourced from PubChem (CID 21110583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).