3-(dimethylamino)propyl 4-tert-butylbenzoate;hydrochloride

C16H26ClNO2 — CID 2928394

IUPAC3-(dimethylamino)propyl 4-tert-butylbenzoate;hydrochloride
SMILESCN(C)CCCOC(=O)c1ccc(C(C)(C)C)cc1.Cl
InChIInChI=1S/C16H25NO2.ClH/c1-16(2,3)14-9-7-13(8-10-14)15(18)19-12-6-11-17(4)5;/h7-10H,6,11-12H2,1-5H3;1H
InChIKeyVJQHGOUQKWGNDE-UHFFFAOYSA-N
MW299.84 g/mol
LogP3.51
Rot. Bonds5

About 3-(dimethylamino)propyl 4-tert-butylbenzoate;hydrochloride

3-(dimethylamino)propyl 4-tert-butylbenzoate;hydrochloride (PubChem CID 2928394) has the molecular formula C16H26ClNO2 and a molecular weight of 299.84 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 4-tert-butylbenzoate;hydrochloride.

Molecular Properties

Compound Name3-(dimethylamino)propyl 4-tert-butylbenzoate;hydrochloride
PubChem CID2928394
Molecular FormulaC16H26ClNO2
Molecular Weight299.84 g/mol
Exact Mass299.17
IUPAC Name3-(dimethylamino)propyl 4-tert-butylbenzoate;hydrochloride
SMILESCN(C)CCCOC(=O)c1ccc(C(C)(C)C)cc1.Cl
InChIInChI=1S/C16H25NO2.ClH/c1-16(2,3)14-9-7-13(8-10-14)15(18)19-12-6-11-17(4)5;/h7-10H,6,11-12H2,1-5H3;1H
InChIKeyVJQHGOUQKWGNDE-UHFFFAOYSA-N
XLogP3.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.84
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(dimethylamino)propyl 4-tert-butylbenzoate;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

2-(diethylamino)ethyl 4-tert-butylbenzoate;hydrochloride
CID 2929493
tridecyl 4-tert-butylbenzoate
CID 91724016
bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate
CID 139953071
3-(dimethylamino)propyl 3,5-dihydroxybenzoate
CID 178080897
4-tert-butyl-N-[3-(dimethylamino)propyl]benzamide
CID 4156706
3-(dimethylamino)propyl 3-aminobenzoate
CID 114526412
3-(dimethylamino)propyl pyridine-3-carboxylate
CID 141402583
octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate
CID 135297906
3-(dimethylamino)propyl 3-methoxybenzoate;hydrochloride
CID 2913040
bis[3-[hexadecyl(methyl)amino]propyl] benzene-1,4-dicarboxylate
CID 139953179
3-(dimethylamino)propyl 4-(2,4-dichlorophenyl)benzoate
CID 175860782
3-(dimethylamino)propyl 3-amino-4-ethoxybenzoate
CID 114526416

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 4-tert-butylbenzoate;hydrochloride?
The IUPAC name of 3-(dimethylamino)propyl 4-tert-butylbenzoate;hydrochloride (CID 2928394) is 3-(dimethylamino)propyl 4-tert-butylbenzoate;hydrochloride.
What is the SMILES notation for 3-(dimethylamino)propyl 4-tert-butylbenzoate;hydrochloride?
The canonical SMILES for 3-(dimethylamino)propyl 4-tert-butylbenzoate;hydrochloride is CN(C)CCCOC(=O)c1ccc(C(C)(C)C)cc1.Cl.
What is the InChIKey of 3-(dimethylamino)propyl 4-tert-butylbenzoate;hydrochloride?
The InChIKey is VJQHGOUQKWGNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2.ClH/c1-16(2,3)14-9-7-13(8-10-14)15(18)19-12-6-11-17(4)5;/h7-10H,6,11-12H2,1-5H3;1H.
What are the key properties of 3-(dimethylamino)propyl 4-tert-butylbenzoate;hydrochloride?
3-(dimethylamino)propyl 4-tert-butylbenzoate;hydrochloride has a molecular weight of 299.84 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 4-tert-butylbenzoate;hydrochloride is sourced from PubChem (CID 2928394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).