2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride

C13H19ClN2O4 — CID 12718038

IUPAC2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride
SMILESCCN(CC)CCOC(=O)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C13H18N2O4.ClH/c1-3-14(4-2)9-10-19-13(16)11-5-7-12(8-6-11)15(17)18;/h5-8H,3-4,9-10H2,1-2H3;1H
InChIKeyAADBHTMTDNASOJ-UHFFFAOYSA-N
MW302.76 g/mol
LogP2.52
Rot. Bonds7

About 2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride

2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride (PubChem CID 12718038) has the molecular formula C13H19ClN2O4 and a molecular weight of 302.76 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride
PubChem CID12718038
Molecular FormulaC13H19ClN2O4
Molecular Weight302.76 g/mol
Exact Mass302.10
IUPAC Name2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride
SMILESCCN(CC)CCOC(=O)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C13H18N2O4.ClH/c1-3-14(4-2)9-10-19-13(16)11-5-7-12(8-6-11)15(17)18;/h5-8H,3-4,9-10H2,1-2H3;1H
InChIKeyAADBHTMTDNASOJ-UHFFFAOYSA-N
XLogP2.52
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(dibutylamino)propyl 4-nitrobenzoate;hydrochloride
CID 71315940
2-(diethylamino)ethyl 4-aminobenzoate;hectahydrochloride
CID 173229201
2-[(4-nitrobenzoyl)-[2-(4-nitrobenzoyl)oxyethyl]amino]ethyl 4-nitrobenzoate
CID 71331099
2-(diethylamino)ethyl (4-nitrophenyl) carbonate
CID 23330309
2-(diethylamino)ethyl 4-tert-butylbenzoate;hydrochloride
CID 2929493
[4-[2-(diethylamino)ethoxycarbonyl]phenyl]azanium chloride
CID 43833393
azane;2-(diethylamino)ethyl 4-aminobenzoate;platinum(2+);dichloride
CID 11756955
2-(diethylamino)ethyl 4-[3-[4-[2-(diethylamino)ethoxycarbonyl]phenyl]propyl]benzoate
CID 24835252
2-butoxyethyl 4-nitrobenzoate
CID 3018330
acetyloxymethyl 4-nitrobenzoate
CID 141015778
2-(diethylamino)ethyl 4-aminobenzoate tetrafluoroborate
CID 138319577
2-cyanoethyl 4-nitrobenzoate
CID 71397538

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride?
The IUPAC name of 2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride (CID 12718038) is 2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride.
What is the SMILES notation for 2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride?
The canonical SMILES for 2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride is CCN(CC)CCOC(=O)c1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of 2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride?
The InChIKey is AADBHTMTDNASOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4.ClH/c1-3-14(4-2)9-10-19-13(16)11-5-7-12(8-6-11)15(17)18;/h5-8H,3-4,9-10H2,1-2H3;1H.
What are the key properties of 2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride?
2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride has a molecular weight of 302.76 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride is sourced from PubChem (CID 12718038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).