3-(dimethylamino)propyl 3,5-dihydroxybenzoate

C12H17NO4 — CID 178080897

IUPAC3-(dimethylamino)propyl 3,5-dihydroxybenzoate
SMILESCN(C)CCCOC(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C12H17NO4/c1-13(2)4-3-5-17-12(16)9-6-10(14)8-11(15)7-9/h6-8,14-15H,3-5H2,1-2H3
InChIKeyXOXIUFWQGLTAGL-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.21
Rot. Bonds5

About 3-(dimethylamino)propyl 3,5-dihydroxybenzoate

3-(dimethylamino)propyl 3,5-dihydroxybenzoate (PubChem CID 178080897) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 3,5-dihydroxybenzoate.

Molecular Properties

Compound Name3-(dimethylamino)propyl 3,5-dihydroxybenzoate
PubChem CID178080897
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-(dimethylamino)propyl 3,5-dihydroxybenzoate
SMILESCN(C)CCCOC(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C12H17NO4/c1-13(2)4-3-5-17-12(16)9-6-10(14)8-11(15)7-9/h6-8,14-15H,3-5H2,1-2H3
InChIKeyXOXIUFWQGLTAGL-UHFFFAOYSA-N
XLogP1.21
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3,5-diformylbenzoate
CID 170790573
3-(dimethylamino)propyl 3-aminobenzoate
CID 114526412
3-(dimethylamino)propyl 3-amino-5-ethoxybenzoate
CID 114526455
3-(dimethylamino)propyl 4-tert-butylbenzoate;hydrochloride
CID 2928394
3-(dimethylamino)propyl 3-methoxybenzoate;hydrochloride
CID 2913040
3-(dimethylamino)propyl pyridine-3-carboxylate
CID 141402583
3-(dimethylamino)propyl 3-amino-4-ethoxybenzoate
CID 114526416
tris(3-sulfanylpropyl) benzene-1,3,5-tricarboxylate
CID 129159657
3-(dimethylamino)propyl 4-(2,4-dichlorophenyl)benzoate
CID 175860782
N-[2-(dimethylamino)ethyl]-3,5-dihydroxy-N-methylbenzamide
CID 104939111
3-(dimethylamino)propyl 5-amino-2-fluorobenzoate
CID 114526431

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 3,5-dihydroxybenzoate?
The IUPAC name of 3-(dimethylamino)propyl 3,5-dihydroxybenzoate (CID 178080897) is 3-(dimethylamino)propyl 3,5-dihydroxybenzoate.
What is the SMILES notation for 3-(dimethylamino)propyl 3,5-dihydroxybenzoate?
The canonical SMILES for 3-(dimethylamino)propyl 3,5-dihydroxybenzoate is CN(C)CCCOC(=O)c1cc(O)cc(O)c1.
What is the InChIKey of 3-(dimethylamino)propyl 3,5-dihydroxybenzoate?
The InChIKey is XOXIUFWQGLTAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-13(2)4-3-5-17-12(16)9-6-10(14)8-11(15)7-9/h6-8,14-15H,3-5H2,1-2H3.
What are the key properties of 3-(dimethylamino)propyl 3,5-dihydroxybenzoate?
3-(dimethylamino)propyl 3,5-dihydroxybenzoate has a molecular weight of 239.27 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 3,5-dihydroxybenzoate is sourced from PubChem (CID 178080897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).