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

C22H27NO3 — CID 23031180

IUPAC4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[1-(oxolan-3-yl)ethyl]phenol
SMILESCc1cc(N)c2c(c1Oc1ccc(O)c(C(C)C3CCOC3)c1)CCC2
InChIInChI=1S/C22H27NO3/c1-13-10-20(23)17-4-3-5-18(17)22(13)26-16-6-7-21(24)19(11-16)14(2)15-8-9-25-12-15/h6-7,10-11,14-15,24H,3-5,8-9,12,23H2,1-2H3
InChIKeyBWQALYZFLMGAIA-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.70
Rot. Bonds4

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

4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[1-(oxolan-3-yl)ethyl]phenol (PubChem CID 23031180) 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-[1-(oxolan-3-yl)ethyl]phenol.

Molecular Properties

Compound Name4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[1-(oxolan-3-yl)ethyl]phenol
PubChem CID23031180
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-[1-(oxolan-3-yl)ethyl]phenol
SMILESCc1cc(N)c2c(c1Oc1ccc(O)c(C(C)C3CCOC3)c1)CCC2
InChIInChI=1S/C22H27NO3/c1-13-10-20(23)17-4-3-5-18(17)22(13)26-16-6-7-21(24)19(11-16)14(2)15-8-9-25-12-15/h6-7,10-11,14-15,24H,3-5,8-9,12,23H2,1-2H3
InChIKeyBWQALYZFLMGAIA-UHFFFAOYSA-N
XLogP4.70
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.70
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-[1-(oxolan-3-yl)ethyl]phenol?
The IUPAC name of 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[1-(oxolan-3-yl)ethyl]phenol (CID 23031180) is 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[1-(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-[1-(oxolan-3-yl)ethyl]phenol?
The canonical SMILES for 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[1-(oxolan-3-yl)ethyl]phenol is Cc1cc(N)c2c(c1Oc1ccc(O)c(C(C)C3CCOC3)c1)CCC2.
What is the InChIKey of 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[1-(oxolan-3-yl)ethyl]phenol?
The InChIKey is BWQALYZFLMGAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-13-10-20(23)17-4-3-5-18(17)22(13)26-16-6-7-21(24)19(11-16)14(2)15-8-9-25-12-15/h6-7,10-11,14-15,24H,3-5,8-9,12,23H2,1-2H3.
What are the key properties of 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[1-(oxolan-3-yl)ethyl]phenol?
4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-[1-(oxolan-3-yl)ethyl]phenol has a molecular weight of 353.46 g/mol, XLogP of 4.70, 4 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-[1-(oxolan-3-yl)ethyl]phenol is sourced from PubChem (CID 23031180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).