2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propane-1,3-diol

C26H29NO2 — CID 138632869

IUPAC2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propane-1,3-diol
SMILESCc1cc(CNC(CO)CO)ccc1/C=C/c1cccc(-c2ccccc2)c1C
InChIInChI=1S/C26H29NO2/c1-19-15-21(16-27-25(17-28)18-29)11-12-22(19)13-14-23-9-6-10-26(20(23)2)24-7-4-3-5-8-24/h3-15,25,27-29H,16-18H2,1-2H3/b14-13+
InChIKeyLTAFHYNESOQVIE-BUHFOSPRSA-N
MW387.52 g/mol
LogP4.58
Rot. Bonds8

About 2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propane-1,3-diol

2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propane-1,3-diol (PubChem CID 138632869) has the molecular formula C26H29NO2 and a molecular weight of 387.52 g/mol. Its IUPAC name is 2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propane-1,3-diol
PubChem CID138632869
Molecular FormulaC26H29NO2
Molecular Weight387.52 g/mol
Exact Mass387.22
IUPAC Name2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propane-1,3-diol
SMILESCc1cc(CNC(CO)CO)ccc1/C=C/c1cccc(-c2ccccc2)c1C
InChIInChI=1S/C26H29NO2/c1-19-15-21(16-27-25(17-28)18-29)11-12-22(19)13-14-23-9-6-10-26(20(23)2)24-7-4-3-5-8-24/h3-15,25,27-29H,16-18H2,1-2H3/b14-13+
InChIKeyLTAFHYNESOQVIE-BUHFOSPRSA-N
XLogP4.58
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-[(4-Biphenylylmethyl)amino]-1-propanol hydrochloride
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3-[(1-Naphthylmethyl)amino]propan-1-OL
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1,3-Propanediol, 2-methyl-2-((1-phenanthrenylmethyl)amino)-, hydrochloride
CID 149660
1,3-Propanediol, 2-((1-fluoranthenylmethyl)amino)-2-methyl-, hydrochloride
CID 149669
1,3-Propanediol, 2-((2-fluoranthenylmethyl)amino)-2-methyl-, hydrochloride
CID 149675
1,3-Propanediol, 2-methyl-2-((4-pyrenylmethyl)amino)-, hydrochloride
CID 150407
1,3-Propanediol, 2-((8-fluoranthenylmethyl)amino)-2-methyl-, hydrochloride
CID 150409
1,3-Propanediol, 2-methyl-2-((4-phenanthrenylmethyl)amino)-, hydrochloride
CID 150413

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propane-1,3-diol?
The IUPAC name of 2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propane-1,3-diol (CID 138632869) is 2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propane-1,3-diol.
What is the SMILES notation for 2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propane-1,3-diol?
The canonical SMILES for 2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propane-1,3-diol is Cc1cc(CNC(CO)CO)ccc1/C=C/c1cccc(-c2ccccc2)c1C.
What is the InChIKey of 2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propane-1,3-diol?
The InChIKey is LTAFHYNESOQVIE-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H29NO2/c1-19-15-21(16-27-25(17-28)18-29)11-12-22(19)13-14-23-9-6-10-26(20(23)2)24-7-4-3-5-8-24/h3-15,25,27-29H,16-18H2,1-2H3/b14-13+.
What are the key properties of 2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propane-1,3-diol?
2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propane-1,3-diol has a molecular weight of 387.52 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propane-1,3-diol is sourced from PubChem (CID 138632869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).