(3S)-1-[benzyl(2-hydroxyethyl)amino]-3-phenyl-4-(2-phenylphenyl)butan-2-ol

C31H33NO2 — CID 142864968

IUPAC(3S)-1-[benzyl(2-hydroxyethyl)amino]-3-phenyl-4-(2-phenylphenyl)butan-2-ol
SMILESOCCN(Cc1ccccc1)CC(O)[C@@H](Cc1ccccc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C31H33NO2/c33-21-20-32(23-25-12-4-1-5-13-25)24-31(34)30(27-16-8-3-9-17-27)22-28-18-10-11-19-29(28)26-14-6-2-7-15-26/h1-19,30-31,33-34H,20-24H2/t30-,31?/m0/s1
InChIKeyBEXSVEVHGFFLAM-FSRLHOSWSA-N
MW451.61 g/mol
LogP5.54
Rot. Bonds11

About (3S)-1-[benzyl(2-hydroxyethyl)amino]-3-phenyl-4-(2-phenylphenyl)butan-2-ol

(3S)-1-[benzyl(2-hydroxyethyl)amino]-3-phenyl-4-(2-phenylphenyl)butan-2-ol (PubChem CID 142864968) has the molecular formula C31H33NO2 and a molecular weight of 451.61 g/mol. Its IUPAC name is (3S)-1-[benzyl(2-hydroxyethyl)amino]-3-phenyl-4-(2-phenylphenyl)butan-2-ol.

Molecular Properties

Compound Name(3S)-1-[benzyl(2-hydroxyethyl)amino]-3-phenyl-4-(2-phenylphenyl)butan-2-ol
PubChem CID142864968
Molecular FormulaC31H33NO2
Molecular Weight451.61 g/mol
Exact Mass451.25
IUPAC Name(3S)-1-[benzyl(2-hydroxyethyl)amino]-3-phenyl-4-(2-phenylphenyl)butan-2-ol
SMILESOCCN(Cc1ccccc1)CC(O)[C@@H](Cc1ccccc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C31H33NO2/c33-21-20-32(23-25-12-4-1-5-13-25)24-31(34)30(27-16-8-3-9-17-27)22-28-18-10-11-19-29(28)26-14-6-2-7-15-26/h1-19,30-31,33-34H,20-24H2/t30-,31?/m0/s1
InChIKeyBEXSVEVHGFFLAM-FSRLHOSWSA-N
XLogP5.54
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[benzyl(2-hydroxyethyl)amino]propane-1,2-diol
CID 3825046
(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 95358395
7-[benzyl(2-hydroxyethyl)amino]heptane-1,6-diol
CID 54202993
2-[benzyl-[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol
CID 142864958
3-(2-phenylphenyl)propane-1,2-diol
CID 154118569
2-[benzyl(4-phenylbutyl)amino]ethanol
CID 114334509
4-[[benzyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide
CID 62116338
2-[benzyl(2-fluoroethyl)amino]ethanol
CID 80601443
4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-phenylethyl]amino]-3-chlorophenol
CID 59508773
2-[benzyl-[(3,5-dimethylphenyl)methyl]amino]ethanol
CID 60684939
1-[benzyl(2-hydroxyethyl)amino]-3-methylbutan-2-one
CID 79395191
2-[bis(2-hydroxyethyl)amino]ethanol;2-phenylphenol
CID 91997323

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[benzyl(2-hydroxyethyl)amino]-3-phenyl-4-(2-phenylphenyl)butan-2-ol?
The IUPAC name of (3S)-1-[benzyl(2-hydroxyethyl)amino]-3-phenyl-4-(2-phenylphenyl)butan-2-ol (CID 142864968) is (3S)-1-[benzyl(2-hydroxyethyl)amino]-3-phenyl-4-(2-phenylphenyl)butan-2-ol.
What is the SMILES notation for (3S)-1-[benzyl(2-hydroxyethyl)amino]-3-phenyl-4-(2-phenylphenyl)butan-2-ol?
The canonical SMILES for (3S)-1-[benzyl(2-hydroxyethyl)amino]-3-phenyl-4-(2-phenylphenyl)butan-2-ol is OCCN(Cc1ccccc1)CC(O)[C@@H](Cc1ccccc1-c1ccccc1)c1ccccc1.
What is the InChIKey of (3S)-1-[benzyl(2-hydroxyethyl)amino]-3-phenyl-4-(2-phenylphenyl)butan-2-ol?
The InChIKey is BEXSVEVHGFFLAM-FSRLHOSWSA-N. The full InChI is InChI=1S/C31H33NO2/c33-21-20-32(23-25-12-4-1-5-13-25)24-31(34)30(27-16-8-3-9-17-27)22-28-18-10-11-19-29(28)26-14-6-2-7-15-26/h1-19,30-31,33-34H,20-24H2/t30-,31?/m0/s1.
What are the key properties of (3S)-1-[benzyl(2-hydroxyethyl)amino]-3-phenyl-4-(2-phenylphenyl)butan-2-ol?
(3S)-1-[benzyl(2-hydroxyethyl)amino]-3-phenyl-4-(2-phenylphenyl)butan-2-ol has a molecular weight of 451.61 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[benzyl(2-hydroxyethyl)amino]-3-phenyl-4-(2-phenylphenyl)butan-2-ol is sourced from PubChem (CID 142864968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).