2,6-bis[[bis[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-4-methylphenol

C41H46N2O5 — CID 10100730

IUPAC2,6-bis[[bis[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-4-methylphenol
SMILESCc1cc(CN(C[C@H](O)c2ccccc2)C[C@H](O)c2ccccc2)c(O)c(CN(C[C@H](O)c2ccccc2)C[C@H](O)c2ccccc2)c1
InChIInChI=1S/C41H46N2O5/c1-30-22-35(24-42(26-37(44)31-14-6-2-7-15-31)27-38(45)32-16-8-3-9-17-32)41(48)36(23-30)25-43(28-39(46)33-18-10-4-11-19-33)29-40(47)34-20-12-5-13-21-34/h2-23,37-40,44-48H,24-29H2,1H3/t37-,38-,39-,40-/m0/s1
InChIKeyCLXRPIGQNYPYJN-YKKXUYLKSA-N
MW646.83 g/mol
LogP6.24
Rot. Bonds16

About 2,6-bis[[bis[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-4-methylphenol

2,6-bis[[bis[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-4-methylphenol (PubChem CID 10100730) has the molecular formula C41H46N2O5 and a molecular weight of 646.83 g/mol. Its IUPAC name is 2,6-bis[[bis[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2,6-bis[[bis[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-4-methylphenol
PubChem CID10100730
Molecular FormulaC41H46N2O5
Molecular Weight646.83 g/mol
Exact Mass646.34
IUPAC Name2,6-bis[[bis[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-4-methylphenol
SMILESCc1cc(CN(C[C@H](O)c2ccccc2)C[C@H](O)c2ccccc2)c(O)c(CN(C[C@H](O)c2ccccc2)C[C@H](O)c2ccccc2)c1
InChIInChI=1S/C41H46N2O5/c1-30-22-35(24-42(26-37(44)31-14-6-2-7-15-31)27-38(45)32-16-8-3-9-17-32)41(48)36(23-30)25-43(28-39(46)33-18-10-4-11-19-33)29-40(47)34-20-12-5-13-21-34/h2-23,37-40,44-48H,24-29H2,1H3/t37-,38-,39-,40-/m0/s1
InChIKeyCLXRPIGQNYPYJN-YKKXUYLKSA-N
XLogP6.24
TPSA107.63 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.83
LogP ≤ 56.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,6-bis[[bis[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-4-methylphenol 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

(1R)-2-[[(2R)-butan-2-yl]-[(2,5-dimethylphenyl)methyl]amino]-1-phenylethanol
CID 93147271
2,6-bis[[2-hydroxyethyl-[(2-hydroxyphenyl)methyl]amino]methyl]-4-methylphenol
CID 102274053
2-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-1-phenylethanol
CID 42836977
(1R)-2-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]-1-phenylethanol
CID 93163253
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol;bis(ethane-1,1-diol);manganese
CID 153499818
2-[(4-methoxyphenyl)methyl-[(3-methylphenyl)methyl]amino]-1-phenylethanol
CID 46006776
2-[(4-methylphenyl)methyl-propan-2-ylamino]-1-phenylethanol
CID 46007541
2-(diethylamino)-1-phenylethanol;benzoate;hydrochloride
CID 20976039
2-[benzyl(2-hydroxyiminopropyl)amino]-1-phenylethanol
CID 88812154
2-[benzhydryl(methyl)amino]-1-phenylethanol
CID 3505407
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-1-phenylethanol
CID 61371435
(1S)-2-[methyl-[(2S)-2-phenylpropyl]amino]-1-phenylethanol
CID 40768444

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[[bis[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-4-methylphenol?
The IUPAC name of 2,6-bis[[bis[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-4-methylphenol (CID 10100730) is 2,6-bis[[bis[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-4-methylphenol.
What is the SMILES notation for 2,6-bis[[bis[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-4-methylphenol?
The canonical SMILES for 2,6-bis[[bis[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-4-methylphenol is Cc1cc(CN(C[C@H](O)c2ccccc2)C[C@H](O)c2ccccc2)c(O)c(CN(C[C@H](O)c2ccccc2)C[C@H](O)c2ccccc2)c1.
What is the InChIKey of 2,6-bis[[bis[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-4-methylphenol?
The InChIKey is CLXRPIGQNYPYJN-YKKXUYLKSA-N. The full InChI is InChI=1S/C41H46N2O5/c1-30-22-35(24-42(26-37(44)31-14-6-2-7-15-31)27-38(45)32-16-8-3-9-17-32)41(48)36(23-30)25-43(28-39(46)33-18-10-4-11-19-33)29-40(47)34-20-12-5-13-21-34/h2-23,37-40,44-48H,24-29H2,1H3/t37-,38-,39-,40-/m0/s1.
What are the key properties of 2,6-bis[[bis[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-4-methylphenol?
2,6-bis[[bis[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-4-methylphenol has a molecular weight of 646.83 g/mol, XLogP of 6.24, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[[bis[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-4-methylphenol is sourced from PubChem (CID 10100730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).