2-[(dibenzylamino)methyl]-4,5-dimethylphenol

C23H25NO — CID 71582739

IUPAC2-[(dibenzylamino)methyl]-4,5-dimethylphenol
SMILESCc1cc(O)c(CN(Cc2ccccc2)Cc2ccccc2)cc1C
InChIInChI=1S/C23H25NO/c1-18-13-22(23(25)14-19(18)2)17-24(15-20-9-5-3-6-10-20)16-21-11-7-4-8-12-21/h3-14,25H,15-17H2,1-2H3
InChIKeyKNPXPQYKBWMHTC-UHFFFAOYSA-N
MW331.46 g/mol
LogP5.21
Rot. Bonds6

About 2-[(dibenzylamino)methyl]-4,5-dimethylphenol

2-[(dibenzylamino)methyl]-4,5-dimethylphenol (PubChem CID 71582739) has the molecular formula C23H25NO and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-[(dibenzylamino)methyl]-4,5-dimethylphenol.

Molecular Properties

Compound Name2-[(dibenzylamino)methyl]-4,5-dimethylphenol
PubChem CID71582739
Molecular FormulaC23H25NO
Molecular Weight331.46 g/mol
Exact Mass331.19
IUPAC Name2-[(dibenzylamino)methyl]-4,5-dimethylphenol
SMILESCc1cc(O)c(CN(Cc2ccccc2)Cc2ccccc2)cc1C
InChIInChI=1S/C23H25NO/c1-18-13-22(23(25)14-19(18)2)17-24(15-20-9-5-3-6-10-20)16-21-11-7-4-8-12-21/h3-14,25H,15-17H2,1-2H3
InChIKeyKNPXPQYKBWMHTC-UHFFFAOYSA-N
XLogP5.21
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.46
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(dibenzylamino)methyl]-6-methylphenol;hydrochloride
CID 17382576
4-[[benzyl(2-phenylethyl)amino]methyl]-2-methylphenol
CID 142099028
2-amino-4-[(dibenzylamino)methyl]phenol
CID 130157268
N-benzyl-2-bromo-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 105375239
N-benzyl-N-[[3-[[[3-[[bis[[3,5-bis[(dibenzylamino)methyl]phenyl]methyl]amino]methyl]-5-methylphenyl]methyl-[[3,5-bis[(dibenzylamino)methyl]phenyl]methyl]amino]methyl]-5-[(dibenzylamino)methyl]phenyl]methyl]-1-phenylmethanamine
CID 89334206
2-[(dibenzylamino)methyl]-4-methylaniline
CID 130159961
2-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]phenol;oxalic acid
CID 126468036
4-benzyl-5-methylbenzene-1,2-diol
CID 146645349
N-benzyl-2-bromo-N-[(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 114349155
N-benzyl-2-bromo-N-[(2,5-dimethylphenyl)methyl]ethanamine
CID 80679693
2-[[benzyl(prop-2-enyl)amino]methyl]phenol
CID 11391135
2-[[benzyl(oxiran-2-ylmethyl)amino]methyl]-4-chlorophenol
CID 102344635

Frequently Asked Questions

What is the IUPAC name of 2-[(dibenzylamino)methyl]-4,5-dimethylphenol?
The IUPAC name of 2-[(dibenzylamino)methyl]-4,5-dimethylphenol (CID 71582739) is 2-[(dibenzylamino)methyl]-4,5-dimethylphenol.
What is the SMILES notation for 2-[(dibenzylamino)methyl]-4,5-dimethylphenol?
The canonical SMILES for 2-[(dibenzylamino)methyl]-4,5-dimethylphenol is Cc1cc(O)c(CN(Cc2ccccc2)Cc2ccccc2)cc1C.
What is the InChIKey of 2-[(dibenzylamino)methyl]-4,5-dimethylphenol?
The InChIKey is KNPXPQYKBWMHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO/c1-18-13-22(23(25)14-19(18)2)17-24(15-20-9-5-3-6-10-20)16-21-11-7-4-8-12-21/h3-14,25H,15-17H2,1-2H3.
What are the key properties of 2-[(dibenzylamino)methyl]-4,5-dimethylphenol?
2-[(dibenzylamino)methyl]-4,5-dimethylphenol has a molecular weight of 331.46 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dibenzylamino)methyl]-4,5-dimethylphenol is sourced from PubChem (CID 71582739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).