2-[3-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-5-methylphenyl]benzoic acid

C28H25NO3 — CID 69497026

IUPAC2-[3-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-5-methylphenyl]benzoic acid
SMILESCc1cc(Oc2cc(C)cc(-c3ccccc3C(=O)O)c2)cc(-c2cccc(CN)c2)c1
InChIInChI=1S/C28H25NO3/c1-18-10-22(21-7-5-6-20(14-21)17-29)15-24(12-18)32-25-13-19(2)11-23(16-25)26-8-3-4-9-27(26)28(30)31/h3-16H,17,29H2,1-2H3,(H,30,31)
InChIKeyLKOSYLPFDGKNAW-UHFFFAOYSA-N
MW423.51 g/mol
LogP6.59
Rot. Bonds6

About 2-[3-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-5-methylphenyl]benzoic acid

2-[3-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-5-methylphenyl]benzoic acid (PubChem CID 69497026) has the molecular formula C28H25NO3 and a molecular weight of 423.51 g/mol. Its IUPAC name is 2-[3-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-5-methylphenyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-5-methylphenyl]benzoic acid
PubChem CID69497026
Molecular FormulaC28H25NO3
Molecular Weight423.51 g/mol
Exact Mass423.18
IUPAC Name2-[3-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-5-methylphenyl]benzoic acid
SMILESCc1cc(Oc2cc(C)cc(-c3ccccc3C(=O)O)c2)cc(-c2cccc(CN)c2)c1
InChIInChI=1S/C28H25NO3/c1-18-10-22(21-7-5-6-20(14-21)17-29)15-24(12-18)32-25-13-19(2)11-23(16-25)26-8-3-4-9-27(26)28(30)31/h3-16H,17,29H2,1-2H3,(H,30,31)
InChIKeyLKOSYLPFDGKNAW-UHFFFAOYSA-N
XLogP6.59
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-5-methylphenyl]benzoic acid?
The IUPAC name of 2-[3-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-5-methylphenyl]benzoic acid (CID 69497026) is 2-[3-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-5-methylphenyl]benzoic acid.
What is the SMILES notation for 2-[3-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-5-methylphenyl]benzoic acid?
The canonical SMILES for 2-[3-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-5-methylphenyl]benzoic acid is Cc1cc(Oc2cc(C)cc(-c3ccccc3C(=O)O)c2)cc(-c2cccc(CN)c2)c1.
What is the InChIKey of 2-[3-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-5-methylphenyl]benzoic acid?
The InChIKey is LKOSYLPFDGKNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO3/c1-18-10-22(21-7-5-6-20(14-21)17-29)15-24(12-18)32-25-13-19(2)11-23(16-25)26-8-3-4-9-27(26)28(30)31/h3-16H,17,29H2,1-2H3,(H,30,31).
What are the key properties of 2-[3-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-5-methylphenyl]benzoic acid?
2-[3-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-5-methylphenyl]benzoic acid has a molecular weight of 423.51 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-5-methylphenyl]benzoic acid is sourced from PubChem (CID 69497026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).