2-[[2,6-di(propan-2-yl)anilino]methyl]-6-phenylphenol

C25H29NO — CID 174772916

IUPAC2-[[2,6-di(propan-2-yl)anilino]methyl]-6-phenylphenol
SMILESCC(C)c1cccc(C(C)C)c1NCc1cccc(-c2ccccc2)c1O
InChIInChI=1S/C25H29NO/c1-17(2)21-13-9-14-22(18(3)4)24(21)26-16-20-12-8-15-23(25(20)27)19-10-6-5-7-11-19/h5-15,17-18,26-27H,16H2,1-4H3
InChIKeyHPEIKPOJGULFBF-UHFFFAOYSA-N
MW359.51 g/mol
LogP6.92
Rot. Bonds6

About 2-[[2,6-di(propan-2-yl)anilino]methyl]-6-phenylphenol

2-[[2,6-di(propan-2-yl)anilino]methyl]-6-phenylphenol (PubChem CID 174772916) has the molecular formula C25H29NO and a molecular weight of 359.51 g/mol. Its IUPAC name is 2-[[2,6-di(propan-2-yl)anilino]methyl]-6-phenylphenol.

Molecular Properties

Compound Name2-[[2,6-di(propan-2-yl)anilino]methyl]-6-phenylphenol
PubChem CID174772916
Molecular FormulaC25H29NO
Molecular Weight359.51 g/mol
Exact Mass359.22
IUPAC Name2-[[2,6-di(propan-2-yl)anilino]methyl]-6-phenylphenol
SMILESCC(C)c1cccc(C(C)C)c1NCc1cccc(-c2ccccc2)c1O
InChIInChI=1S/C25H29NO/c1-17(2)21-13-9-14-22(18(3)4)24(21)26-16-20-12-8-15-23(25(20)27)19-10-6-5-7-11-19/h5-15,17-18,26-27H,16H2,1-4H3
InChIKeyHPEIKPOJGULFBF-UHFFFAOYSA-N
XLogP6.92
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[2,6-di(propan-2-yl)anilino]methyl]-6-phenylphenol?
The IUPAC name of 2-[[2,6-di(propan-2-yl)anilino]methyl]-6-phenylphenol (CID 174772916) is 2-[[2,6-di(propan-2-yl)anilino]methyl]-6-phenylphenol.
What is the SMILES notation for 2-[[2,6-di(propan-2-yl)anilino]methyl]-6-phenylphenol?
The canonical SMILES for 2-[[2,6-di(propan-2-yl)anilino]methyl]-6-phenylphenol is CC(C)c1cccc(C(C)C)c1NCc1cccc(-c2ccccc2)c1O.
What is the InChIKey of 2-[[2,6-di(propan-2-yl)anilino]methyl]-6-phenylphenol?
The InChIKey is HPEIKPOJGULFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO/c1-17(2)21-13-9-14-22(18(3)4)24(21)26-16-20-12-8-15-23(25(20)27)19-10-6-5-7-11-19/h5-15,17-18,26-27H,16H2,1-4H3.
What are the key properties of 2-[[2,6-di(propan-2-yl)anilino]methyl]-6-phenylphenol?
2-[[2,6-di(propan-2-yl)anilino]methyl]-6-phenylphenol has a molecular weight of 359.51 g/mol, XLogP of 6.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-di(propan-2-yl)anilino]methyl]-6-phenylphenol is sourced from PubChem (CID 174772916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).