2-[[4-(4-propan-2-yloxyphenyl)anilino]methyl]phenol

C22H23NO2 — CID 122182755

IUPAC2-[[4-(4-propan-2-yloxyphenyl)anilino]methyl]phenol
SMILESCC(C)Oc1ccc(-c2ccc(NCc3ccccc3O)cc2)cc1
InChIInChI=1S/C22H23NO2/c1-16(2)25-21-13-9-18(10-14-21)17-7-11-20(12-8-17)23-15-19-5-3-4-6-22(19)24/h3-14,16,23-24H,15H2,1-2H3
InChIKeyXWYIPKBRGPYXGP-UHFFFAOYSA-N
MW333.43 g/mol
LogP5.46
Rot. Bonds6

About 2-[[4-(4-propan-2-yloxyphenyl)anilino]methyl]phenol

2-[[4-(4-propan-2-yloxyphenyl)anilino]methyl]phenol (PubChem CID 122182755) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-[[4-(4-propan-2-yloxyphenyl)anilino]methyl]phenol.

Molecular Properties

Compound Name2-[[4-(4-propan-2-yloxyphenyl)anilino]methyl]phenol
PubChem CID122182755
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name2-[[4-(4-propan-2-yloxyphenyl)anilino]methyl]phenol
SMILESCC(C)Oc1ccc(-c2ccc(NCc3ccccc3O)cc2)cc1
InChIInChI=1S/C22H23NO2/c1-16(2)25-21-13-9-18(10-14-21)17-7-11-20(12-8-17)23-15-19-5-3-4-6-22(19)24/h3-14,16,23-24H,15H2,1-2H3
InChIKeyXWYIPKBRGPYXGP-UHFFFAOYSA-N
XLogP5.46
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.43
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-propan-2-yloxyphenyl)anilino]methyl]phenol?
The IUPAC name of 2-[[4-(4-propan-2-yloxyphenyl)anilino]methyl]phenol (CID 122182755) is 2-[[4-(4-propan-2-yloxyphenyl)anilino]methyl]phenol.
What is the SMILES notation for 2-[[4-(4-propan-2-yloxyphenyl)anilino]methyl]phenol?
The canonical SMILES for 2-[[4-(4-propan-2-yloxyphenyl)anilino]methyl]phenol is CC(C)Oc1ccc(-c2ccc(NCc3ccccc3O)cc2)cc1.
What is the InChIKey of 2-[[4-(4-propan-2-yloxyphenyl)anilino]methyl]phenol?
The InChIKey is XWYIPKBRGPYXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2/c1-16(2)25-21-13-9-18(10-14-21)17-7-11-20(12-8-17)23-15-19-5-3-4-6-22(19)24/h3-14,16,23-24H,15H2,1-2H3.
What are the key properties of 2-[[4-(4-propan-2-yloxyphenyl)anilino]methyl]phenol?
2-[[4-(4-propan-2-yloxyphenyl)anilino]methyl]phenol has a molecular weight of 333.43 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-propan-2-yloxyphenyl)anilino]methyl]phenol is sourced from PubChem (CID 122182755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).