N-(2-aminoethyl)-N,2-dimethyl-4-nitrobenzamide

C11H15N3O3 — CID 62682941

IUPACN-(2-aminoethyl)-N,2-dimethyl-4-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)N(C)CCN
InChIInChI=1S/C11H15N3O3/c1-8-7-9(14(16)17)3-4-10(8)11(15)13(2)6-5-12/h3-4,7H,5-6,12H2,1-2H3
InChIKeyAUEMIHLLGBBFRZ-UHFFFAOYSA-N
MW237.26 g/mol
LogP0.93
Rot. Bonds4

About N-(2-aminoethyl)-N,2-dimethyl-4-nitrobenzamide

N-(2-aminoethyl)-N,2-dimethyl-4-nitrobenzamide (PubChem CID 62682941) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is N-(2-aminoethyl)-N,2-dimethyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N,2-dimethyl-4-nitrobenzamide
PubChem CID62682941
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC NameN-(2-aminoethyl)-N,2-dimethyl-4-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)N(C)CCN
InChIInChI=1S/C11H15N3O3/c1-8-7-9(14(16)17)3-4-10(8)11(15)13(2)6-5-12/h3-4,7H,5-6,12H2,1-2H3
InChIKeyAUEMIHLLGBBFRZ-UHFFFAOYSA-N
XLogP0.93
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(3-aminopropyl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 104783869
N-(3-aminopropyl)-N-benzyl-2-methyl-4-nitrobenzamide;hydrochloride
CID 120649298
N'-methyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine
CID 115319475
N-(2-chloroethyl)-N-ethyl-2-methyl-4-nitrobenzamide
CID 55187034
2-methyl-5-[[methyl-(2-methyl-4-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid
CID 119222807
1-(2-methyl-4-nitrophenyl)ethanone
CID 13043891
2-amino-N-(3-aminopropyl)-4-nitrobenzohydrazide
CID 145125005
N-(3-aminopropyl)-4-hydroxy-N,2-dimethylbenzamide
CID 107670497
3-[(2-fluoro-5-nitrobenzoyl)-methylamino]propanoic acid
CID 60989798
2-(2-methyl-4-nitrophenyl)ethanamine
CID 130050826
N-(2-bromoethyl)-N-cyclopentyl-2-methyl-4-nitrobenzamide
CID 80656420
2-chloro-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzamide
CID 112697981

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N,2-dimethyl-4-nitrobenzamide?
The IUPAC name of N-(2-aminoethyl)-N,2-dimethyl-4-nitrobenzamide (CID 62682941) is N-(2-aminoethyl)-N,2-dimethyl-4-nitrobenzamide.
What is the SMILES notation for N-(2-aminoethyl)-N,2-dimethyl-4-nitrobenzamide?
The canonical SMILES for N-(2-aminoethyl)-N,2-dimethyl-4-nitrobenzamide is Cc1cc([N+](=O)[O-])ccc1C(=O)N(C)CCN.
What is the InChIKey of N-(2-aminoethyl)-N,2-dimethyl-4-nitrobenzamide?
The InChIKey is AUEMIHLLGBBFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-8-7-9(14(16)17)3-4-10(8)11(15)13(2)6-5-12/h3-4,7H,5-6,12H2,1-2H3.
What are the key properties of N-(2-aminoethyl)-N,2-dimethyl-4-nitrobenzamide?
N-(2-aminoethyl)-N,2-dimethyl-4-nitrobenzamide has a molecular weight of 237.26 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N,2-dimethyl-4-nitrobenzamide is sourced from PubChem (CID 62682941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).