[1-(4-chlorophenyl)-3-(dimethylamino)propyl] 2,4,5-trimethylbenzoate

C21H26ClNO2 — CID 15983319

IUPAC[1-(4-chlorophenyl)-3-(dimethylamino)propyl] 2,4,5-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OC(CCN(C)C)c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C21H26ClNO2/c1-14-12-16(3)19(13-15(14)2)21(24)25-20(10-11-23(4)5)17-6-8-18(22)9-7-17/h6-9,12-13,20H,10-11H2,1-5H3
InChIKeyPRHCORHYTJWCNC-UHFFFAOYSA-N
MW359.90 g/mol
LogP5.12
Rot. Bonds6

About [1-(4-chlorophenyl)-3-(dimethylamino)propyl] 2,4,5-trimethylbenzoate

[1-(4-chlorophenyl)-3-(dimethylamino)propyl] 2,4,5-trimethylbenzoate (PubChem CID 15983319) has the molecular formula C21H26ClNO2 and a molecular weight of 359.90 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-3-(dimethylamino)propyl] 2,4,5-trimethylbenzoate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-3-(dimethylamino)propyl] 2,4,5-trimethylbenzoate
PubChem CID15983319
Molecular FormulaC21H26ClNO2
Molecular Weight359.90 g/mol
Exact Mass359.17
IUPAC Name[1-(4-chlorophenyl)-3-(dimethylamino)propyl] 2,4,5-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OC(CCN(C)C)c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C21H26ClNO2/c1-14-12-16(3)19(13-15(14)2)21(24)25-20(10-11-23(4)5)17-6-8-18(22)9-7-17/h6-9,12-13,20H,10-11H2,1-5H3
InChIKeyPRHCORHYTJWCNC-UHFFFAOYSA-N
XLogP5.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.90
LogP ≤ 55.12
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] 2,4,5-trimethylbenzoate?
The IUPAC name of [1-(4-chlorophenyl)-3-(dimethylamino)propyl] 2,4,5-trimethylbenzoate (CID 15983319) is [1-(4-chlorophenyl)-3-(dimethylamino)propyl] 2,4,5-trimethylbenzoate.
What is the SMILES notation for [1-(4-chlorophenyl)-3-(dimethylamino)propyl] 2,4,5-trimethylbenzoate?
The canonical SMILES for [1-(4-chlorophenyl)-3-(dimethylamino)propyl] 2,4,5-trimethylbenzoate is Cc1cc(C)c(C(=O)OC(CCN(C)C)c2ccc(Cl)cc2)cc1C.
What is the InChIKey of [1-(4-chlorophenyl)-3-(dimethylamino)propyl] 2,4,5-trimethylbenzoate?
The InChIKey is PRHCORHYTJWCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO2/c1-14-12-16(3)19(13-15(14)2)21(24)25-20(10-11-23(4)5)17-6-8-18(22)9-7-17/h6-9,12-13,20H,10-11H2,1-5H3.
What are the key properties of [1-(4-chlorophenyl)-3-(dimethylamino)propyl] 2,4,5-trimethylbenzoate?
[1-(4-chlorophenyl)-3-(dimethylamino)propyl] 2,4,5-trimethylbenzoate has a molecular weight of 359.90 g/mol, XLogP of 5.12, 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] 2,4,5-trimethylbenzoate is sourced from PubChem (CID 15983319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).