3-[3-[(4-aminophenyl)methoxy]-2-methylphenyl]-2-methylphenol

C21H21NO2 — CID 137398883

IUPAC3-[3-[(4-aminophenyl)methoxy]-2-methylphenyl]-2-methylphenol
SMILESCc1c(O)cccc1-c1cccc(OCc2ccc(N)cc2)c1C
InChIInChI=1S/C21H21NO2/c1-14-18(5-3-7-20(14)23)19-6-4-8-21(15(19)2)24-13-16-9-11-17(22)12-10-16/h3-12,23H,13,22H2,1-2H3
InChIKeyCIWRQBCWMHIADZ-UHFFFAOYSA-N
MW319.40 g/mol
LogP4.84
Rot. Bonds4

About 3-[3-[(4-aminophenyl)methoxy]-2-methylphenyl]-2-methylphenol

3-[3-[(4-aminophenyl)methoxy]-2-methylphenyl]-2-methylphenol (PubChem CID 137398883) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 3-[3-[(4-aminophenyl)methoxy]-2-methylphenyl]-2-methylphenol.

Molecular Properties

Compound Name3-[3-[(4-aminophenyl)methoxy]-2-methylphenyl]-2-methylphenol
PubChem CID137398883
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name3-[3-[(4-aminophenyl)methoxy]-2-methylphenyl]-2-methylphenol
SMILESCc1c(O)cccc1-c1cccc(OCc2ccc(N)cc2)c1C
InChIInChI=1S/C21H21NO2/c1-14-18(5-3-7-20(14)23)19-6-4-8-21(15(19)2)24-13-16-9-11-17(22)12-10-16/h3-12,23H,13,22H2,1-2H3
InChIKeyCIWRQBCWMHIADZ-UHFFFAOYSA-N
XLogP4.84
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-aminophenyl)methoxy]-2-methylphenyl]-2-methylphenol?
The IUPAC name of 3-[3-[(4-aminophenyl)methoxy]-2-methylphenyl]-2-methylphenol (CID 137398883) is 3-[3-[(4-aminophenyl)methoxy]-2-methylphenyl]-2-methylphenol.
What is the SMILES notation for 3-[3-[(4-aminophenyl)methoxy]-2-methylphenyl]-2-methylphenol?
The canonical SMILES for 3-[3-[(4-aminophenyl)methoxy]-2-methylphenyl]-2-methylphenol is Cc1c(O)cccc1-c1cccc(OCc2ccc(N)cc2)c1C.
What is the InChIKey of 3-[3-[(4-aminophenyl)methoxy]-2-methylphenyl]-2-methylphenol?
The InChIKey is CIWRQBCWMHIADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-14-18(5-3-7-20(14)23)19-6-4-8-21(15(19)2)24-13-16-9-11-17(22)12-10-16/h3-12,23H,13,22H2,1-2H3.
What are the key properties of 3-[3-[(4-aminophenyl)methoxy]-2-methylphenyl]-2-methylphenol?
3-[3-[(4-aminophenyl)methoxy]-2-methylphenyl]-2-methylphenol has a molecular weight of 319.40 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-aminophenyl)methoxy]-2-methylphenyl]-2-methylphenol is sourced from PubChem (CID 137398883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).