4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-phenylethyl]amino]-3-chlorophenol

C23H25ClN2O2 — CID 59508773

IUPAC4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-phenylethyl]amino]-3-chlorophenol
SMILESOCCN(Cc1ccccc1)C[C@H](Nc1ccc(O)cc1Cl)c1ccccc1
InChIInChI=1S/C23H25ClN2O2/c24-21-15-20(28)11-12-22(21)25-23(19-9-5-2-6-10-19)17-26(13-14-27)16-18-7-3-1-4-8-18/h1-12,15,23,25,27-28H,13-14,16-17H2/t23-/m0/s1
InChIKeyCZMQJUKEQVIEDG-QHCPKHFHSA-N
MW396.92 g/mol
LogP4.69
Rot. Bonds9

About 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-phenylethyl]amino]-3-chlorophenol

4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-phenylethyl]amino]-3-chlorophenol (PubChem CID 59508773) has the molecular formula C23H25ClN2O2 and a molecular weight of 396.92 g/mol. Its IUPAC name is 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-phenylethyl]amino]-3-chlorophenol.

Molecular Properties

Compound Name4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-phenylethyl]amino]-3-chlorophenol
PubChem CID59508773
Molecular FormulaC23H25ClN2O2
Molecular Weight396.92 g/mol
Exact Mass396.16
IUPAC Name4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-phenylethyl]amino]-3-chlorophenol
SMILESOCCN(Cc1ccccc1)C[C@H](Nc1ccc(O)cc1Cl)c1ccccc1
InChIInChI=1S/C23H25ClN2O2/c24-21-15-20(28)11-12-22(21)25-23(19-9-5-2-6-10-19)17-26(13-14-27)16-18-7-3-1-4-8-18/h1-12,15,23,25,27-28H,13-14,16-17H2/t23-/m0/s1
InChIKeyCZMQJUKEQVIEDG-QHCPKHFHSA-N
XLogP4.69
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl-[(2R)-2-(2-chloro-4-hydroxyanilino)-2-(4-chlorophenyl)ethyl]amino]acetic acid
CID 71231296
4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-hydroxyphenyl)ethyl]amino]-3-ethylphenol
CID 152843631
4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol
CID 159410577
4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile
CID 159773188
4-[[(1R)-2-[benzyl-[(2S)-1-hydroxypropan-2-yl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorophenol;4-[[(1R)-2-[benzyl-[(2S)-1-(oxan-2-yloxy)propan-2-yl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorophenol;hydrochloride
CID 157111895
3-[benzyl(2-hydroxyethyl)amino]propane-1,2-diol
CID 3825046
2-[benzyl-[(2,6-dichlorophenyl)methyl]amino]ethanol
CID 6456340
2-[benzyl(2-fluoroethyl)amino]ethanol
CID 80601443
2-[benzyl-[(3,5-dimethylphenyl)methyl]amino]ethanol
CID 60684939
2-[benzyl-[[(1S)-2-(2,6-dichlorophenyl)-1-phenylethyl]sulfanylmethyl]amino]ethanol
CID 143010826
(3S)-1-[benzyl(2-hydroxyethyl)amino]-3-phenyl-4-(2-phenylphenyl)butan-2-ol
CID 142864968
3-[benzyl(2-hydroxyethyl)amino]-N-(2-chlorophenyl)propanamide
CID 3787915

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-phenylethyl]amino]-3-chlorophenol?
The IUPAC name of 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-phenylethyl]amino]-3-chlorophenol (CID 59508773) is 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-phenylethyl]amino]-3-chlorophenol.
What is the SMILES notation for 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-phenylethyl]amino]-3-chlorophenol?
The canonical SMILES for 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-phenylethyl]amino]-3-chlorophenol is OCCN(Cc1ccccc1)C[C@H](Nc1ccc(O)cc1Cl)c1ccccc1.
What is the InChIKey of 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-phenylethyl]amino]-3-chlorophenol?
The InChIKey is CZMQJUKEQVIEDG-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H25ClN2O2/c24-21-15-20(28)11-12-22(21)25-23(19-9-5-2-6-10-19)17-26(13-14-27)16-18-7-3-1-4-8-18/h1-12,15,23,25,27-28H,13-14,16-17H2/t23-/m0/s1.
What are the key properties of 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-phenylethyl]amino]-3-chlorophenol?
4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-phenylethyl]amino]-3-chlorophenol has a molecular weight of 396.92 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-phenylethyl]amino]-3-chlorophenol is sourced from PubChem (CID 59508773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).