2,6-bis[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-4-methylphenol

C23H38N2O3 — CID 59086542

IUPAC2,6-bis[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-4-methylphenol
SMILESCc1cc(CN2CCC[C@H]2C(C)(C)O)c(O)c(CN2CCC[C@H]2C(C)(C)O)c1
InChIInChI=1S/C23H38N2O3/c1-16-12-17(14-24-10-6-8-19(24)22(2,3)27)21(26)18(13-16)15-25-11-7-9-20(25)23(4,5)28/h12-13,19-20,26-28H,6-11,14-15H2,1-5H3/t19-,20-/m0/s1
InChIKeyWBLZTBHQUJNBDM-PMACEKPBSA-N
MW390.57 g/mol
LogP3.17
Rot. Bonds6

About 2,6-bis[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-4-methylphenol

2,6-bis[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-4-methylphenol (PubChem CID 59086542) has the molecular formula C23H38N2O3 and a molecular weight of 390.57 g/mol. Its IUPAC name is 2,6-bis[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-4-methylphenol.

Molecular Properties

Compound Name2,6-bis[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-4-methylphenol
PubChem CID59086542
Molecular FormulaC23H38N2O3
Molecular Weight390.57 g/mol
Exact Mass390.29
IUPAC Name2,6-bis[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-4-methylphenol
SMILESCc1cc(CN2CCC[C@H]2C(C)(C)O)c(O)c(CN2CCC[C@H]2C(C)(C)O)c1
InChIInChI=1S/C23H38N2O3/c1-16-12-17(14-24-10-6-8-19(24)22(2,3)27)21(26)18(13-16)15-25-11-7-9-20(25)23(4,5)28/h12-13,19-20,26-28H,6-11,14-15H2,1-5H3/t19-,20-/m0/s1
InChIKeyWBLZTBHQUJNBDM-PMACEKPBSA-N
XLogP3.17
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,6-bis[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]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

2,4,6-Tris((dimethylamino)methyl)phenol
CID 7026
4-[[Bis(2-hydroxyethyl)amino]methyl]-2,6-ditert-butylphenol
CID 612906
Phenol, 2,4,6-tris[[[3-(dimethylamino)propyl]amino]methyl]-
CID 59915543
Phenol, 4-[(dimethylamino)methyl]-2,6-dimethyl-
CID 39355
2,6-Bis((bis(2-hydroxyethyl)amino)methyl)-4-nonylphenol
CID 88354
2,4-Bis((dimethylamino)methyl)phenol
CID 79473
4-(Diethylaminomethyl)-2,6-di-t-butylphenol
CID 909718
Phenol, 2,6-bis((dimethylamino)methyl)-4-methyl-
CID 595736
Ambunol
CID 3081979
4-{[3-(2-Hydroxyethyl)-4-(3-methyl-2-buten-1-yl)-1-piperazinyl]methyl}-2,6-dimethylphenol
CID 45198099
4-Benzyl-2,6-bis(pyrrolidin-1-ylmethyl)phenol;hydrochloride
CID 45261294
2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol
CID 162658324

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-4-methylphenol?
The IUPAC name of 2,6-bis[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-4-methylphenol (CID 59086542) is 2,6-bis[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-4-methylphenol.
What is the SMILES notation for 2,6-bis[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-4-methylphenol?
The canonical SMILES for 2,6-bis[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-4-methylphenol is Cc1cc(CN2CCC[C@H]2C(C)(C)O)c(O)c(CN2CCC[C@H]2C(C)(C)O)c1.
What is the InChIKey of 2,6-bis[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-4-methylphenol?
The InChIKey is WBLZTBHQUJNBDM-PMACEKPBSA-N. The full InChI is InChI=1S/C23H38N2O3/c1-16-12-17(14-24-10-6-8-19(24)22(2,3)27)21(26)18(13-16)15-25-11-7-9-20(25)23(4,5)28/h12-13,19-20,26-28H,6-11,14-15H2,1-5H3/t19-,20-/m0/s1.
What are the key properties of 2,6-bis[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-4-methylphenol?
2,6-bis[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-4-methylphenol has a molecular weight of 390.57 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-4-methylphenol is sourced from PubChem (CID 59086542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).