2-[(dibenzylamino)methyl]-6-methylphenol;hydrochloride

C22H24ClNO — CID 17382576

IUPAC2-[(dibenzylamino)methyl]-6-methylphenol;hydrochloride
SMILESCc1cccc(CN(Cc2ccccc2)Cc2ccccc2)c1O.Cl
InChIInChI=1S/C22H23NO.ClH/c1-18-9-8-14-21(22(18)24)17-23(15-19-10-4-2-5-11-19)16-20-12-6-3-7-13-20;/h2-14,24H,15-17H2,1H3;1H
InChIKeyPNWKDCJWWLNKRF-UHFFFAOYSA-N
MW353.89 g/mol
LogP5.32
Rot. Bonds6

About 2-[(dibenzylamino)methyl]-6-methylphenol;hydrochloride

2-[(dibenzylamino)methyl]-6-methylphenol;hydrochloride (PubChem CID 17382576) has the molecular formula C22H24ClNO and a molecular weight of 353.89 g/mol. Its IUPAC name is 2-[(dibenzylamino)methyl]-6-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(dibenzylamino)methyl]-6-methylphenol;hydrochloride
PubChem CID17382576
Molecular FormulaC22H24ClNO
Molecular Weight353.89 g/mol
Exact Mass353.15
IUPAC Name2-[(dibenzylamino)methyl]-6-methylphenol;hydrochloride
SMILESCc1cccc(CN(Cc2ccccc2)Cc2ccccc2)c1O.Cl
InChIInChI=1S/C22H23NO.ClH/c1-18-9-8-14-21(22(18)24)17-23(15-19-10-4-2-5-11-19)16-20-12-6-3-7-13-20;/h2-14,24H,15-17H2,1H3;1H
InChIKeyPNWKDCJWWLNKRF-UHFFFAOYSA-N
XLogP5.32
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.89
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(dibenzylamino)methyl]-6-methylphenol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-methylphenol
CID 169201495
2-[(dibenzylamino)methyl]-4,5-dimethylphenol
CID 71582739
2-[[3-(diethylamino)propyl-ethylamino]methyl]-6-methylphenol
CID 102999108
2-methyl-6-[(N-prop-2-enylanilino)methyl]phenol
CID 70317001
2-[(2-hydroxy-3-methylphenyl)methyl]-6-methylphenol
CID 164967326
2-[[2-hydroxy-3-[(2-hydroxy-3-methylphenyl)methyl]phenyl]methyl]-6-methylphenol
CID 20768179
1-[(2-hydroxy-3-methylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylurea
CID 46229406
2-(2-bromoethyl)-6-methylphenol
CID 21464053
2-[(2-hydroxy-3-methylphenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 112553556
2-methyl-6-[(E)-3-phenylprop-2-enyl]phenol
CID 15739153
2-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]phenol;oxalic acid
CID 126468036
4-[(2-hydroxy-3-methylphenyl)methyl]-2,6-dimethylphenol
CID 22278094

Frequently Asked Questions

What is the IUPAC name of 2-[(dibenzylamino)methyl]-6-methylphenol;hydrochloride?
The IUPAC name of 2-[(dibenzylamino)methyl]-6-methylphenol;hydrochloride (CID 17382576) is 2-[(dibenzylamino)methyl]-6-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(dibenzylamino)methyl]-6-methylphenol;hydrochloride?
The canonical SMILES for 2-[(dibenzylamino)methyl]-6-methylphenol;hydrochloride is Cc1cccc(CN(Cc2ccccc2)Cc2ccccc2)c1O.Cl.
What is the InChIKey of 2-[(dibenzylamino)methyl]-6-methylphenol;hydrochloride?
The InChIKey is PNWKDCJWWLNKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO.ClH/c1-18-9-8-14-21(22(18)24)17-23(15-19-10-4-2-5-11-19)16-20-12-6-3-7-13-20;/h2-14,24H,15-17H2,1H3;1H.
What are the key properties of 2-[(dibenzylamino)methyl]-6-methylphenol;hydrochloride?
2-[(dibenzylamino)methyl]-6-methylphenol;hydrochloride has a molecular weight of 353.89 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dibenzylamino)methyl]-6-methylphenol;hydrochloride is sourced from PubChem (CID 17382576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).