[1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-chloro-2-methylbenzoate

C19H21Cl2NO2 — CID 15983313

IUPAC[1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-chloro-2-methylbenzoate
SMILESCc1c(Cl)cccc1C(=O)OC(CCN(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C19H21Cl2NO2/c1-13-16(5-4-6-17(13)21)19(23)24-18(11-12-22(2)3)14-7-9-15(20)10-8-14/h4-10,18H,11-12H2,1-3H3
InChIKeyCTSVAXKMMQVKRO-UHFFFAOYSA-N
MW366.29 g/mol
LogP5.15
Rot. Bonds6

About [1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-chloro-2-methylbenzoate

[1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-chloro-2-methylbenzoate (PubChem CID 15983313) has the molecular formula C19H21Cl2NO2 and a molecular weight of 366.29 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-chloro-2-methylbenzoate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-chloro-2-methylbenzoate
PubChem CID15983313
Molecular FormulaC19H21Cl2NO2
Molecular Weight366.29 g/mol
Exact Mass365.09
IUPAC Name[1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-chloro-2-methylbenzoate
SMILESCc1c(Cl)cccc1C(=O)OC(CCN(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C19H21Cl2NO2/c1-13-16(5-4-6-17(13)21)19(23)24-18(11-12-22(2)3)14-7-9-15(20)10-8-14/h4-10,18H,11-12H2,1-3H3
InChIKeyCTSVAXKMMQVKRO-UHFFFAOYSA-N
XLogP5.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.29
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-chloro-2-methylbenzoate?
The IUPAC name of [1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-chloro-2-methylbenzoate (CID 15983313) is [1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-chloro-2-methylbenzoate.
What is the SMILES notation for [1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-chloro-2-methylbenzoate?
The canonical SMILES for [1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-chloro-2-methylbenzoate is Cc1c(Cl)cccc1C(=O)OC(CCN(C)C)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-chloro-2-methylbenzoate?
The InChIKey is CTSVAXKMMQVKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO2/c1-13-16(5-4-6-17(13)21)19(23)24-18(11-12-22(2)3)14-7-9-15(20)10-8-14/h4-10,18H,11-12H2,1-3H3.
What are the key properties of [1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-chloro-2-methylbenzoate?
[1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-chloro-2-methylbenzoate has a molecular weight of 366.29 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-chloro-2-methylbenzoate is sourced from PubChem (CID 15983313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).