methyl 4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]benzoate;hydrochloride

C20H25Cl2NO3 — CID 44522674

IUPACmethyl 4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CCC(C)NCC(O)c2cccc(Cl)c2)cc1.Cl
InChIInChI=1S/C20H24ClNO3.ClH/c1-14(22-13-19(23)17-4-3-5-18(21)12-17)6-7-15-8-10-16(11-9-15)20(24)25-2;/h3-5,8-12,14,19,22-23H,6-7,13H2,1-2H3;1H
InChIKeyXIKNBRUXLBCUOV-UHFFFAOYSA-N
MW398.33 g/mol
LogP4.19
Rot. Bonds8

About methyl 4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]benzoate;hydrochloride

methyl 4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]benzoate;hydrochloride (PubChem CID 44522674) has the molecular formula C20H25Cl2NO3 and a molecular weight of 398.33 g/mol. Its IUPAC name is methyl 4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]benzoate;hydrochloride
PubChem CID44522674
Molecular FormulaC20H25Cl2NO3
Molecular Weight398.33 g/mol
Exact Mass397.12
IUPAC Namemethyl 4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CCC(C)NCC(O)c2cccc(Cl)c2)cc1.Cl
InChIInChI=1S/C20H24ClNO3.ClH/c1-14(22-13-19(23)17-4-3-5-18(21)12-17)6-7-15-8-10-16(11-9-15)20(24)25-2;/h3-5,8-12,14,19,22-23H,6-7,13H2,1-2H3;1H
InChIKeyXIKNBRUXLBCUOV-UHFFFAOYSA-N
XLogP4.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]benzoate;hydrochloride with MolForge

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Related Compounds

1-(3-chlorophenyl)-2-[4-(4-methylphenyl)butan-2-ylamino]ethanol
CID 23322179
1-(3-chlorophenyl)-2-[4-(3,4-dimethoxyphenyl)butan-2-ylamino]ethanol
CID 18996354
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[2-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]ethyl]phenyl]propan-2-yl]amino]ethanol
CID 44522818
methyl 4-[3-[[2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]benzoate
CID 12814758
methyl 4-[3-[(2-hydroxy-2-phenylethyl)amino]butyl]benzoate;4-(3-oxobutyl)benzoic acid
CID 70571201
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]benzamide
CID 18628146
methyl 4-[(3R)-3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]benzoate
CID 70590533
5-[(3R)-3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylic acid
CID 67741515
methyl 3-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]benzoate
CID 70592210
methyl 4-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]benzoate
CID 44522671
methyl 4-[2-[[2-hydroxy-2-(3-iodophenyl)ethyl]amino]propyl]benzoate
CID 44522721
methyl (2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propanoate
CID 139647161

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]benzoate;hydrochloride (CID 44522674) is methyl 4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]benzoate;hydrochloride is COC(=O)c1ccc(CCC(C)NCC(O)c2cccc(Cl)c2)cc1.Cl.
What is the InChIKey of methyl 4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]benzoate;hydrochloride?
The InChIKey is XIKNBRUXLBCUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO3.ClH/c1-14(22-13-19(23)17-4-3-5-18(21)12-17)6-7-15-8-10-16(11-9-15)20(24)25-2;/h3-5,8-12,14,19,22-23H,6-7,13H2,1-2H3;1H.
What are the key properties of methyl 4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]benzoate;hydrochloride?
methyl 4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]benzoate;hydrochloride has a molecular weight of 398.33 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]benzoate;hydrochloride is sourced from PubChem (CID 44522674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).