3-(dimethylamino)propyl 4-(2,4-dichlorophenyl)benzoate

C18H19Cl2NO2 — CID 175860782

IUPAC3-(dimethylamino)propyl 4-(2,4-dichlorophenyl)benzoate
SMILESCN(C)CCCOC(=O)c1ccc(-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H19Cl2NO2/c1-21(2)10-3-11-23-18(22)14-6-4-13(5-7-14)16-9-8-15(19)12-17(16)20/h4-9,12H,3,10-11H2,1-2H3
InChIKeyDFMUKUQMJJZVFU-UHFFFAOYSA-N
MW352.26 g/mol
LogP4.77
Rot. Bonds6

About 3-(dimethylamino)propyl 4-(2,4-dichlorophenyl)benzoate

3-(dimethylamino)propyl 4-(2,4-dichlorophenyl)benzoate (PubChem CID 175860782) has the molecular formula C18H19Cl2NO2 and a molecular weight of 352.26 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 4-(2,4-dichlorophenyl)benzoate.

Molecular Properties

Compound Name3-(dimethylamino)propyl 4-(2,4-dichlorophenyl)benzoate
PubChem CID175860782
Molecular FormulaC18H19Cl2NO2
Molecular Weight352.26 g/mol
Exact Mass351.08
IUPAC Name3-(dimethylamino)propyl 4-(2,4-dichlorophenyl)benzoate
SMILESCN(C)CCCOC(=O)c1ccc(-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H19Cl2NO2/c1-21(2)10-3-11-23-18(22)14-6-4-13(5-7-14)16-9-8-15(19)12-17(16)20/h4-9,12H,3,10-11H2,1-2H3
InChIKeyDFMUKUQMJJZVFU-UHFFFAOYSA-N
XLogP4.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate
CID 139953071
3-(dimethylamino)propyl 4-tert-butylbenzoate;hydrochloride
CID 2928394
3-(dimethylamino)propyl 3,5-dihydroxybenzoate
CID 178080897
octyl 4-(2-chlorophenyl)benzoate
CID 13072337
3-(2,4-dichlorophenoxy)-N,N-dimethylpropan-1-amine
CID 5262075
3-(diethylamino)propyl 2,5-dichlorobenzoate
CID 3027468
3-(dimethylamino)propyl 3-aminobenzoate
CID 114526412
3-(dimethylamino)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813877
3-(dimethylamino)propyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
CID 59632671
3-(dimethylamino)propyl 4-[10,15,20-tris[4-[3-(dimethylamino)propoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoate
CID 135488197
3-(dimethylamino)propyl 3-amino-4-ethoxybenzoate
CID 114526416
3-(dimethylamino)propyl 3,5-diformylbenzoate
CID 170790573

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 4-(2,4-dichlorophenyl)benzoate?
The IUPAC name of 3-(dimethylamino)propyl 4-(2,4-dichlorophenyl)benzoate (CID 175860782) is 3-(dimethylamino)propyl 4-(2,4-dichlorophenyl)benzoate.
What is the SMILES notation for 3-(dimethylamino)propyl 4-(2,4-dichlorophenyl)benzoate?
The canonical SMILES for 3-(dimethylamino)propyl 4-(2,4-dichlorophenyl)benzoate is CN(C)CCCOC(=O)c1ccc(-c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 3-(dimethylamino)propyl 4-(2,4-dichlorophenyl)benzoate?
The InChIKey is DFMUKUQMJJZVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO2/c1-21(2)10-3-11-23-18(22)14-6-4-13(5-7-14)16-9-8-15(19)12-17(16)20/h4-9,12H,3,10-11H2,1-2H3.
What are the key properties of 3-(dimethylamino)propyl 4-(2,4-dichlorophenyl)benzoate?
3-(dimethylamino)propyl 4-(2,4-dichlorophenyl)benzoate has a molecular weight of 352.26 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 4-(2,4-dichlorophenyl)benzoate is sourced from PubChem (CID 175860782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).