3-(dimethylamino)propyl 3,5-diformylbenzoate

C14H17NO4 — CID 170790573

IUPAC3-(dimethylamino)propyl 3,5-diformylbenzoate
SMILESCN(C)CCCOC(=O)c1cc(C=O)cc(C=O)c1
InChIInChI=1S/C14H17NO4/c1-15(2)4-3-5-19-14(18)13-7-11(9-16)6-12(8-13)10-17/h6-10H,3-5H2,1-2H3
InChIKeyXVQMRKRBGXIJCJ-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.42
Rot. Bonds7

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

3-(dimethylamino)propyl 3,5-diformylbenzoate (PubChem CID 170790573) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 3,5-diformylbenzoate.

Molecular Properties

Compound Name3-(dimethylamino)propyl 3,5-diformylbenzoate
PubChem CID170790573
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-(dimethylamino)propyl 3,5-diformylbenzoate
SMILESCN(C)CCCOC(=O)c1cc(C=O)cc(C=O)c1
InChIInChI=1S/C14H17NO4/c1-15(2)4-3-5-19-14(18)13-7-11(9-16)6-12(8-13)10-17/h6-10H,3-5H2,1-2H3
InChIKeyXVQMRKRBGXIJCJ-UHFFFAOYSA-N
XLogP1.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)propyl 3,5-dihydroxybenzoate
CID 178080897
bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate
CID 139953071
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
6-(4-formylbenzoyl)oxyhexyl 4-formylbenzoate
CID 102486247
3-O-hex-5-enyl 1-O-hexyl 5-(3-formyl-5-hex-5-enoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 129018622
tris(3-sulfanylpropyl) benzene-1,3,5-tricarboxylate
CID 129159657
dimethyl 5-formylbenzene-1,3-dicarboxylate
CID 15183982

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 3,5-diformylbenzoate?
The IUPAC name of 3-(dimethylamino)propyl 3,5-diformylbenzoate (CID 170790573) is 3-(dimethylamino)propyl 3,5-diformylbenzoate.
What is the SMILES notation for 3-(dimethylamino)propyl 3,5-diformylbenzoate?
The canonical SMILES for 3-(dimethylamino)propyl 3,5-diformylbenzoate is CN(C)CCCOC(=O)c1cc(C=O)cc(C=O)c1.
What is the InChIKey of 3-(dimethylamino)propyl 3,5-diformylbenzoate?
The InChIKey is XVQMRKRBGXIJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-15(2)4-3-5-19-14(18)13-7-11(9-16)6-12(8-13)10-17/h6-10H,3-5H2,1-2H3.
What are the key properties of 3-(dimethylamino)propyl 3,5-diformylbenzoate?
3-(dimethylamino)propyl 3,5-diformylbenzoate has a molecular weight of 263.29 g/mol, XLogP of 1.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 3,5-diformylbenzoate is sourced from PubChem (CID 170790573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).