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

C25H28ClNO2 — CID 139572718

IUPAC2-[[3-chloro-4-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]methylamino]propane-1,3-diol
SMILESCc1c(CCc2ccc(CNC(CO)CO)cc2Cl)cccc1-c1ccccc1
InChIInChI=1S/C25H28ClNO2/c1-18-20(8-5-9-24(18)21-6-3-2-4-7-21)12-13-22-11-10-19(14-25(22)26)15-27-23(16-28)17-29/h2-11,14,23,27-29H,12-13,15-17H2,1H3
InChIKeyCRTUJKAVCCWSRB-UHFFFAOYSA-N
MW409.96 g/mol
LogP4.54
Rot. Bonds9

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

2-[[3-chloro-4-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]methylamino]propane-1,3-diol (PubChem CID 139572718) has the molecular formula C25H28ClNO2 and a molecular weight of 409.96 g/mol. Its IUPAC name is 2-[[3-chloro-4-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[3-chloro-4-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]methylamino]propane-1,3-diol
PubChem CID139572718
Molecular FormulaC25H28ClNO2
Molecular Weight409.96 g/mol
Exact Mass409.18
IUPAC Name2-[[3-chloro-4-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]methylamino]propane-1,3-diol
SMILESCc1c(CCc2ccc(CNC(CO)CO)cc2Cl)cccc1-c1ccccc1
InChIInChI=1S/C25H28ClNO2/c1-18-20(8-5-9-24(18)21-6-3-2-4-7-21)12-13-22-11-10-19(14-25(22)26)15-27-23(16-28)17-29/h2-11,14,23,27-29H,12-13,15-17H2,1H3
InChIKeyCRTUJKAVCCWSRB-UHFFFAOYSA-N
XLogP4.54
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[3-chloro-4-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]methylamino]propane-1,3-diol 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-[(3,4-dichlorophenyl)methylamino]propane-1,3-diol
CID 65315014
2-(hydroxymethyl)-4-[4-methyl-3-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]butanoic acid
CID 167655273
(2R)-2-[(4-phenylphenyl)methylamino]butan-1-ol
CID 834361
2-[(3-ethylphenyl)methylamino]propane-1,3-diol
CID 71028738
(2S)-2-[(2-chlorophenyl)methylamino]-3-phenylpropan-1-ol
CID 6612703
6-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]hexane-1,3-diol
CID 138632553
2-[[4-[3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-methoxyphenyl]methylamino]propane-1,3-diol
CID 164625347
2-[(3-chloro-4-fluorophenyl)methylamino]butan-1-ol
CID 75355893
(2R)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 104922916
(2S)-2-[(2-chloro-4-fluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 102610186
2-[[3-[3-[3-[2-[5-[(2-hydroxyethylamino)methyl]-2-(trifluoromethyl)phenyl]ethyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]ethanol
CID 166890861
2-[[3-[(2-chlorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 4716036

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]methylamino]propane-1,3-diol?
The IUPAC name of 2-[[3-chloro-4-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]methylamino]propane-1,3-diol (CID 139572718) is 2-[[3-chloro-4-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]methylamino]propane-1,3-diol.
What is the SMILES notation for 2-[[3-chloro-4-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]methylamino]propane-1,3-diol?
The canonical SMILES for 2-[[3-chloro-4-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]methylamino]propane-1,3-diol is Cc1c(CCc2ccc(CNC(CO)CO)cc2Cl)cccc1-c1ccccc1.
What is the InChIKey of 2-[[3-chloro-4-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]methylamino]propane-1,3-diol?
The InChIKey is CRTUJKAVCCWSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO2/c1-18-20(8-5-9-24(18)21-6-3-2-4-7-21)12-13-22-11-10-19(14-25(22)26)15-27-23(16-28)17-29/h2-11,14,23,27-29H,12-13,15-17H2,1H3.
What are the key properties of 2-[[3-chloro-4-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]methylamino]propane-1,3-diol?
2-[[3-chloro-4-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]methylamino]propane-1,3-diol has a molecular weight of 409.96 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-[2-(2-methyl-3-phenylphenyl)ethyl]phenyl]methylamino]propane-1,3-diol is sourced from PubChem (CID 139572718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).