2-amino-1-[3,4-bis(4-methylphenoxy)phenyl]ethanone

C22H21NO3 — CID 70624105

IUPAC2-amino-1-[3,4-bis(4-methylphenoxy)phenyl]ethanone
SMILESCc1ccc(Oc2ccc(C(=O)CN)cc2Oc2ccc(C)cc2)cc1
InChIInChI=1S/C22H21NO3/c1-15-3-8-18(9-4-15)25-21-12-7-17(20(24)14-23)13-22(21)26-19-10-5-16(2)6-11-19/h3-13H,14,23H2,1-2H3
InChIKeyOBIPALJZXVGTCA-UHFFFAOYSA-N
MW347.41 g/mol
LogP5.03
Rot. Bonds6

About 2-amino-1-[3,4-bis(4-methylphenoxy)phenyl]ethanone

2-amino-1-[3,4-bis(4-methylphenoxy)phenyl]ethanone (PubChem CID 70624105) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is 2-amino-1-[3,4-bis(4-methylphenoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-amino-1-[3,4-bis(4-methylphenoxy)phenyl]ethanone
PubChem CID70624105
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name2-amino-1-[3,4-bis(4-methylphenoxy)phenyl]ethanone
SMILESCc1ccc(Oc2ccc(C(=O)CN)cc2Oc2ccc(C)cc2)cc1
InChIInChI=1S/C22H21NO3/c1-15-3-8-18(9-4-15)25-21-12-7-17(20(24)14-23)13-22(21)26-19-10-5-16(2)6-11-19/h3-13H,14,23H2,1-2H3
InChIKeyOBIPALJZXVGTCA-UHFFFAOYSA-N
XLogP5.03
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.41
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3,4-bis(4-methylphenoxy)phenyl]ethanone?
The IUPAC name of 2-amino-1-[3,4-bis(4-methylphenoxy)phenyl]ethanone (CID 70624105) is 2-amino-1-[3,4-bis(4-methylphenoxy)phenyl]ethanone.
What is the SMILES notation for 2-amino-1-[3,4-bis(4-methylphenoxy)phenyl]ethanone?
The canonical SMILES for 2-amino-1-[3,4-bis(4-methylphenoxy)phenyl]ethanone is Cc1ccc(Oc2ccc(C(=O)CN)cc2Oc2ccc(C)cc2)cc1.
What is the InChIKey of 2-amino-1-[3,4-bis(4-methylphenoxy)phenyl]ethanone?
The InChIKey is OBIPALJZXVGTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-15-3-8-18(9-4-15)25-21-12-7-17(20(24)14-23)13-22(21)26-19-10-5-16(2)6-11-19/h3-13H,14,23H2,1-2H3.
What are the key properties of 2-amino-1-[3,4-bis(4-methylphenoxy)phenyl]ethanone?
2-amino-1-[3,4-bis(4-methylphenoxy)phenyl]ethanone has a molecular weight of 347.41 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3,4-bis(4-methylphenoxy)phenyl]ethanone is sourced from PubChem (CID 70624105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).