(2S)-2-(dibenzylamino)-3-[3-[(2S)-2-(dibenzylamino)-3-hydroxypropyl]phenyl]propan-1-ol

C40H44N2O2 — CID 12990031

IUPAC(2S)-2-(dibenzylamino)-3-[3-[(2S)-2-(dibenzylamino)-3-hydroxypropyl]phenyl]propan-1-ol
SMILESOC[C@H](Cc1cccc(C[C@@H](CO)N(Cc2ccccc2)Cc2ccccc2)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C40H44N2O2/c43-31-39(41(27-33-14-5-1-6-15-33)28-34-16-7-2-8-17-34)25-37-22-13-23-38(24-37)26-40(32-44)42(29-35-18-9-3-10-19-35)30-36-20-11-4-12-21-36/h1-24,39-40,43-44H,25-32H2/t39-,40-/m0/s1
InChIKeyZITHKRUFORTFHI-ZAQUEYBZSA-N
MW584.80 g/mol
LogP6.90
Rot. Bonds16

About (2S)-2-(dibenzylamino)-3-[3-[(2S)-2-(dibenzylamino)-3-hydroxypropyl]phenyl]propan-1-ol

(2S)-2-(dibenzylamino)-3-[3-[(2S)-2-(dibenzylamino)-3-hydroxypropyl]phenyl]propan-1-ol (PubChem CID 12990031) has the molecular formula C40H44N2O2 and a molecular weight of 584.80 g/mol. Its IUPAC name is (2S)-2-(dibenzylamino)-3-[3-[(2S)-2-(dibenzylamino)-3-hydroxypropyl]phenyl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-(dibenzylamino)-3-[3-[(2S)-2-(dibenzylamino)-3-hydroxypropyl]phenyl]propan-1-ol
PubChem CID12990031
Molecular FormulaC40H44N2O2
Molecular Weight584.80 g/mol
Exact Mass584.34
IUPAC Name(2S)-2-(dibenzylamino)-3-[3-[(2S)-2-(dibenzylamino)-3-hydroxypropyl]phenyl]propan-1-ol
SMILESOC[C@H](Cc1cccc(C[C@@H](CO)N(Cc2ccccc2)Cc2ccccc2)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C40H44N2O2/c43-31-39(41(27-33-14-5-1-6-15-33)28-34-16-7-2-8-17-34)25-37-22-13-23-38(24-37)26-40(32-44)42(29-35-18-9-3-10-19-35)30-36-20-11-4-12-21-36/h1-24,39-40,43-44H,25-32H2/t39-,40-/m0/s1
InChIKeyZITHKRUFORTFHI-ZAQUEYBZSA-N
XLogP6.90
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.80
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(dibenzylamino)-3-[3-[(2S)-2-(dibenzylamino)-3-hydroxypropyl]phenyl]propan-1-ol 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

(2R)-2-(dibenzylamino)-3-(3-isocyanophenyl)propan-1-ol
CID 59468227
(2S)-2-[bis[(2-phenylphenyl)methyl]amino]-3-[3-[(2S)-2-[bis[(2-phenylphenyl)methyl]amino]-3-hydroxypropyl]phenyl]propan-1-ol
CID 101260450
(2R)-2-(dibenzylamino)butane-1,4-diol
CID 122547944
(2R)-2-(dibenzylamino)-3-(2-fluorophenyl)propan-1-ol
CID 66639453
3-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]propanenitrile
CID 170222607
(2S)-2-(dibenzylamino)-4-methylpentan-1-ol;hydrobromide
CID 70098322
(2R)-2-(dibenzylamino)-3-phenylmethoxypropan-1-ol
CID 101031219
2-[benzyl(ethyl)amino]butan-1-ol
CID 131985629
(2R)-2-(dipropylamino)-3-phenylpropan-1-ol
CID 107861512
(2S)-2-N-benzyl-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine
CID 70827275
(2S)-2-(dibenzylamino)-4-pyrrol-1-ylbutan-1-ol
CID 14610936
(2S)-2-[benzyl(diethoxyphosphorylmethyl)amino]-3-phenylpropan-1-ol
CID 12965017

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dibenzylamino)-3-[3-[(2S)-2-(dibenzylamino)-3-hydroxypropyl]phenyl]propan-1-ol?
The IUPAC name of (2S)-2-(dibenzylamino)-3-[3-[(2S)-2-(dibenzylamino)-3-hydroxypropyl]phenyl]propan-1-ol (CID 12990031) is (2S)-2-(dibenzylamino)-3-[3-[(2S)-2-(dibenzylamino)-3-hydroxypropyl]phenyl]propan-1-ol.
What is the SMILES notation for (2S)-2-(dibenzylamino)-3-[3-[(2S)-2-(dibenzylamino)-3-hydroxypropyl]phenyl]propan-1-ol?
The canonical SMILES for (2S)-2-(dibenzylamino)-3-[3-[(2S)-2-(dibenzylamino)-3-hydroxypropyl]phenyl]propan-1-ol is OC[C@H](Cc1cccc(C[C@@H](CO)N(Cc2ccccc2)Cc2ccccc2)c1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-2-(dibenzylamino)-3-[3-[(2S)-2-(dibenzylamino)-3-hydroxypropyl]phenyl]propan-1-ol?
The InChIKey is ZITHKRUFORTFHI-ZAQUEYBZSA-N. The full InChI is InChI=1S/C40H44N2O2/c43-31-39(41(27-33-14-5-1-6-15-33)28-34-16-7-2-8-17-34)25-37-22-13-23-38(24-37)26-40(32-44)42(29-35-18-9-3-10-19-35)30-36-20-11-4-12-21-36/h1-24,39-40,43-44H,25-32H2/t39-,40-/m0/s1.
What are the key properties of (2S)-2-(dibenzylamino)-3-[3-[(2S)-2-(dibenzylamino)-3-hydroxypropyl]phenyl]propan-1-ol?
(2S)-2-(dibenzylamino)-3-[3-[(2S)-2-(dibenzylamino)-3-hydroxypropyl]phenyl]propan-1-ol has a molecular weight of 584.80 g/mol, XLogP of 6.90, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dibenzylamino)-3-[3-[(2S)-2-(dibenzylamino)-3-hydroxypropyl]phenyl]propan-1-ol is sourced from PubChem (CID 12990031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).