2-[(benzylamino)methyl]-4,6-ditert-butylphenol

C22H31NO — CID 135018997

IUPAC2-[(benzylamino)methyl]-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(CNCc2ccccc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H31NO/c1-21(2,3)18-12-17(20(24)19(13-18)22(4,5)6)15-23-14-16-10-8-7-9-11-16/h7-13,23-24H,14-15H2,1-6H3
InChIKeyBPVKCLXZBIDMSQ-UHFFFAOYSA-N
MW325.50 g/mol
LogP5.28
Rot. Bonds4

About 2-[(benzylamino)methyl]-4,6-ditert-butylphenol

2-[(benzylamino)methyl]-4,6-ditert-butylphenol (PubChem CID 135018997) has the molecular formula C22H31NO and a molecular weight of 325.50 g/mol. Its IUPAC name is 2-[(benzylamino)methyl]-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-[(benzylamino)methyl]-4,6-ditert-butylphenol
PubChem CID135018997
Molecular FormulaC22H31NO
Molecular Weight325.50 g/mol
Exact Mass325.24
IUPAC Name2-[(benzylamino)methyl]-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(CNCc2ccccc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H31NO/c1-21(2,3)18-12-17(20(24)19(13-18)22(4,5)6)15-23-14-16-10-8-7-9-11-16/h7-13,23-24H,14-15H2,1-6H3
InChIKeyBPVKCLXZBIDMSQ-UHFFFAOYSA-N
XLogP5.28
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.50
LogP ≤ 55.28
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-[(benzylamino)methyl]-4,6-ditert-butylphenol?
The IUPAC name of 2-[(benzylamino)methyl]-4,6-ditert-butylphenol (CID 135018997) is 2-[(benzylamino)methyl]-4,6-ditert-butylphenol.
What is the SMILES notation for 2-[(benzylamino)methyl]-4,6-ditert-butylphenol?
The canonical SMILES for 2-[(benzylamino)methyl]-4,6-ditert-butylphenol is CC(C)(C)c1cc(CNCc2ccccc2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[(benzylamino)methyl]-4,6-ditert-butylphenol?
The InChIKey is BPVKCLXZBIDMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO/c1-21(2,3)18-12-17(20(24)19(13-18)22(4,5)6)15-23-14-16-10-8-7-9-11-16/h7-13,23-24H,14-15H2,1-6H3.
What are the key properties of 2-[(benzylamino)methyl]-4,6-ditert-butylphenol?
2-[(benzylamino)methyl]-4,6-ditert-butylphenol has a molecular weight of 325.50 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(benzylamino)methyl]-4,6-ditert-butylphenol is sourced from PubChem (CID 135018997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).