2-(Diethylamino)ethyl 4-nitrobenzoate hydrochloride

C13H19ClN2O4 — CID 12718038

IUPAC2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride
SMILESCCN(CC)CCOC(=O)C1=CC=C(C=C1)[N+](=O)[O-].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
MW302.75 g/mol
LogP—
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 302.75 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 Weight302.75 g/mol
Exact Mass302.10
IUPAC Name2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride
SMILESCCN(CC)CCOC(=O)C1=CC=C(C=C1)[N+](=O)[O-].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
XLogP—
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity292

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.75
H-Bond Donors ≤ 51
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

Procaine
CID 4914
Tetracaine
CID 5411
Procaine Hydrochloride
CID 5795
Butacaine
CID 2480
Tetracaine Hydrochloride
CID 8695
Dimethocaine
CID 7177
Methyl 4-nitrobenzoate
CID 12083
Ethyl 4-nitrobenzoate
CID 7457
Leucinocaine
CID 68648
2-Diethylaminoethyl 4-butylaminobenzoate hydrochloride
CID 27891
3,3-Dimethyl-1-(4-carbethoxyphenyl)triazene
CID 30700
Roxadimate
CID 42865

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)C1=CC=C(C=C1)[N+](=O)[O-].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 302.75 g/mol, XLogP of not available, 7 rotatable bonds, 1 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).