3-[2-aminoethyl(ethyl)amino]-N-ethyl-4-nitrobenzamide

C13H20N4O3 — CID 114900652

IUPAC3-[2-aminoethyl(ethyl)amino]-N-ethyl-4-nitrobenzamide
SMILESCCNC(=O)c1ccc([N+](=O)[O-])c(N(CC)CCN)c1
InChIInChI=1S/C13H20N4O3/c1-3-15-13(18)10-5-6-11(17(19)20)12(9-10)16(4-2)8-7-14/h5-6,9H,3-4,7-8,14H2,1-2H3,(H,15,18)
InChIKeyBORUQNVMPYMQQO-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.13
Rot. Bonds7

About 3-[2-aminoethyl(ethyl)amino]-N-ethyl-4-nitrobenzamide

3-[2-aminoethyl(ethyl)amino]-N-ethyl-4-nitrobenzamide (PubChem CID 114900652) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-[2-aminoethyl(ethyl)amino]-N-ethyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-[2-aminoethyl(ethyl)amino]-N-ethyl-4-nitrobenzamide
PubChem CID114900652
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name3-[2-aminoethyl(ethyl)amino]-N-ethyl-4-nitrobenzamide
SMILESCCNC(=O)c1ccc([N+](=O)[O-])c(N(CC)CCN)c1
InChIInChI=1S/C13H20N4O3/c1-3-15-13(18)10-5-6-11(17(19)20)12(9-10)16(4-2)8-7-14/h5-6,9H,3-4,7-8,14H2,1-2H3,(H,15,18)
InChIKeyBORUQNVMPYMQQO-UHFFFAOYSA-N
XLogP1.13
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.13
H-Bond Donors ≤ 52
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

4-[2-aminoethyl(methyl)amino]-N-ethyl-3-nitrobenzamide
CID 82991985
N-ethyl-3-[2-hydroxyethyl(methyl)amino]-4-nitrobenzamide
CID 82988822
N-ethyl-3-[2-hydroxyethyl(propan-2-yl)amino]-4-nitrobenzamide
CID 82990338
3-[ethyl(2-hydroxyethyl)amino]-4-nitrobenzoic acid
CID 82784297
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
4-amino-3-[butyl(ethyl)amino]-N-ethylbenzamide
CID 55190897
3-(1,3-dihydroxypropan-2-ylamino)-N-ethyl-4-nitrobenzamide
CID 82988820
3-[(3-amino-2,2-dimethylpropyl)-ethylamino]-4-nitrobenzamide
CID 82992341
3-amino-N-[2-(diethylamino)ethyl]-4-nitrobenzamide
CID 62682092
N'-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 114900595
N-ethyl-3-[2-(methylamino)ethylamino]-4-nitrobenzamide
CID 82988821
N-ethyl-3-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-nitrobenzamide
CID 82990089

Frequently Asked Questions

What is the IUPAC name of 3-[2-aminoethyl(ethyl)amino]-N-ethyl-4-nitrobenzamide?
The IUPAC name of 3-[2-aminoethyl(ethyl)amino]-N-ethyl-4-nitrobenzamide (CID 114900652) is 3-[2-aminoethyl(ethyl)amino]-N-ethyl-4-nitrobenzamide.
What is the SMILES notation for 3-[2-aminoethyl(ethyl)amino]-N-ethyl-4-nitrobenzamide?
The canonical SMILES for 3-[2-aminoethyl(ethyl)amino]-N-ethyl-4-nitrobenzamide is CCNC(=O)c1ccc([N+](=O)[O-])c(N(CC)CCN)c1.
What is the InChIKey of 3-[2-aminoethyl(ethyl)amino]-N-ethyl-4-nitrobenzamide?
The InChIKey is BORUQNVMPYMQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-3-15-13(18)10-5-6-11(17(19)20)12(9-10)16(4-2)8-7-14/h5-6,9H,3-4,7-8,14H2,1-2H3,(H,15,18).
What are the key properties of 3-[2-aminoethyl(ethyl)amino]-N-ethyl-4-nitrobenzamide?
3-[2-aminoethyl(ethyl)amino]-N-ethyl-4-nitrobenzamide has a molecular weight of 280.33 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-aminoethyl(ethyl)amino]-N-ethyl-4-nitrobenzamide is sourced from PubChem (CID 114900652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).