3-(dibutylamino)propyl 4-nitrobenzoate;hydrochloride

C18H29ClN2O4 — CID 71315940

IUPAC3-(dibutylamino)propyl 4-nitrobenzoate;hydrochloride
SMILESCCCCN(CCCC)CCCOC(=O)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C18H28N2O4.ClH/c1-3-5-12-19(13-6-4-2)14-7-15-24-18(21)16-8-10-17(11-9-16)20(22)23;/h8-11H,3-7,12-15H2,1-2H3;1H
InChIKeyJFGSAWGNHBLSIK-UHFFFAOYSA-N
MW372.89 g/mol
LogP4.47
Rot. Bonds12

About 3-(dibutylamino)propyl 4-nitrobenzoate;hydrochloride

3-(dibutylamino)propyl 4-nitrobenzoate;hydrochloride (PubChem CID 71315940) has the molecular formula C18H29ClN2O4 and a molecular weight of 372.89 g/mol. Its IUPAC name is 3-(dibutylamino)propyl 4-nitrobenzoate;hydrochloride.

Molecular Properties

Compound Name3-(dibutylamino)propyl 4-nitrobenzoate;hydrochloride
PubChem CID71315940
Molecular FormulaC18H29ClN2O4
Molecular Weight372.89 g/mol
Exact Mass372.18
IUPAC Name3-(dibutylamino)propyl 4-nitrobenzoate;hydrochloride
SMILESCCCCN(CCCC)CCCOC(=O)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C18H28N2O4.ClH/c1-3-5-12-19(13-6-4-2)14-7-15-24-18(21)16-8-10-17(11-9-16)20(22)23;/h8-11H,3-7,12-15H2,1-2H3;1H
InChIKeyJFGSAWGNHBLSIK-UHFFFAOYSA-N
XLogP4.47
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.89
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(dibutylamino)propyl 4-nitrobenzoate;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-nitrobenzoate;hydrochloride
CID 12718038
3-(dibutylamino)propyl 4-fluorobenzoate;hydrochloride
CID 9951
bis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate
CID 139956404
2-butoxyethyl 4-nitrobenzoate
CID 3018330
bis[3-[ethyl(tridecyl)amino]propyl] benzene-1,4-dicarboxylate
CID 139953595
4-iodobutyl 4-nitrobenzoate
CID 11416781
butyl 4-[(4-nitrophenyl)sulfonylamino]benzoate
CID 3688898
2-[(4-nitrobenzoyl)-[2-(4-nitrobenzoyl)oxyethyl]amino]ethyl 4-nitrobenzoate
CID 71331099
butyl 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate
CID 9084232
5-hydroxyhexyl 4-nitrobenzoate
CID 68629782
[(5R)-5-hydroxyhexyl] 4-nitrobenzoate
CID 68629778
2-oxobutyl 4-nitrobenzoate
CID 121296257

Frequently Asked Questions

What is the IUPAC name of 3-(dibutylamino)propyl 4-nitrobenzoate;hydrochloride?
The IUPAC name of 3-(dibutylamino)propyl 4-nitrobenzoate;hydrochloride (CID 71315940) is 3-(dibutylamino)propyl 4-nitrobenzoate;hydrochloride.
What is the SMILES notation for 3-(dibutylamino)propyl 4-nitrobenzoate;hydrochloride?
The canonical SMILES for 3-(dibutylamino)propyl 4-nitrobenzoate;hydrochloride is CCCCN(CCCC)CCCOC(=O)c1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of 3-(dibutylamino)propyl 4-nitrobenzoate;hydrochloride?
The InChIKey is JFGSAWGNHBLSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4.ClH/c1-3-5-12-19(13-6-4-2)14-7-15-24-18(21)16-8-10-17(11-9-16)20(22)23;/h8-11H,3-7,12-15H2,1-2H3;1H.
What are the key properties of 3-(dibutylamino)propyl 4-nitrobenzoate;hydrochloride?
3-(dibutylamino)propyl 4-nitrobenzoate;hydrochloride has a molecular weight of 372.89 g/mol, XLogP of 4.47, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibutylamino)propyl 4-nitrobenzoate;hydrochloride is sourced from PubChem (CID 71315940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).