methyl 4-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]benzoate

C19H21Cl2NO3 — CID 44522669

IUPACmethyl 4-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]benzoate
SMILESCOC(=O)c1ccc(CC(C)NCC(O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H21Cl2NO3/c1-12(9-13-3-5-14(6-4-13)19(24)25-2)22-11-18(23)15-7-8-16(20)17(21)10-15/h3-8,10,12,18,22-23H,9,11H2,1-2H3
InChIKeyPCVBSISVQDHZPQ-UHFFFAOYSA-N
MW382.29 g/mol
LogP4.03
Rot. Bonds7

About methyl 4-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]benzoate

methyl 4-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]benzoate (PubChem CID 44522669) has the molecular formula C19H21Cl2NO3 and a molecular weight of 382.29 g/mol. Its IUPAC name is methyl 4-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]benzoate
PubChem CID44522669
Molecular FormulaC19H21Cl2NO3
Molecular Weight382.29 g/mol
Exact Mass381.09
IUPAC Namemethyl 4-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]benzoate
SMILESCOC(=O)c1ccc(CC(C)NCC(O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H21Cl2NO3/c1-12(9-13-3-5-14(6-4-13)19(24)25-2)22-11-18(23)15-7-8-16(20)17(21)10-15/h3-8,10,12,18,22-23H,9,11H2,1-2H3
InChIKeyPCVBSISVQDHZPQ-UHFFFAOYSA-N
XLogP4.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]benzoate?
The IUPAC name of methyl 4-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]benzoate (CID 44522669) is methyl 4-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]benzoate?
The canonical SMILES for methyl 4-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]benzoate is COC(=O)c1ccc(CC(C)NCC(O)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of methyl 4-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]benzoate?
The InChIKey is PCVBSISVQDHZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO3/c1-12(9-13-3-5-14(6-4-13)19(24)25-2)22-11-18(23)15-7-8-16(20)17(21)10-15/h3-8,10,12,18,22-23H,9,11H2,1-2H3.
What are the key properties of methyl 4-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]benzoate?
methyl 4-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]benzoate has a molecular weight of 382.29 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]benzoate is sourced from PubChem (CID 44522669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).