2-[N-[2-(dimethylamino)ethyl]-2-methyl-5-nitroanilino]acetic acid

C13H19N3O4 — CID 107424872

IUPAC2-[N-[2-(dimethylamino)ethyl]-2-methyl-5-nitroanilino]acetic acid
SMILESCc1ccc([N+](=O)[O-])cc1N(CCN(C)C)CC(=O)O
InChIInChI=1S/C13H19N3O4/c1-10-4-5-11(16(19)20)8-12(10)15(9-13(17)18)7-6-14(2)3/h4-5,8H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyGAAUMVQXRFLZRE-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.36
Rot. Bonds7

About 2-[N-[2-(dimethylamino)ethyl]-2-methyl-5-nitroanilino]acetic acid

2-[N-[2-(dimethylamino)ethyl]-2-methyl-5-nitroanilino]acetic acid (PubChem CID 107424872) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[N-[2-(dimethylamino)ethyl]-2-methyl-5-nitroanilino]acetic acid.

Molecular Properties

Compound Name2-[N-[2-(dimethylamino)ethyl]-2-methyl-5-nitroanilino]acetic acid
PubChem CID107424872
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name2-[N-[2-(dimethylamino)ethyl]-2-methyl-5-nitroanilino]acetic acid
SMILESCc1ccc([N+](=O)[O-])cc1N(CCN(C)C)CC(=O)O
InChIInChI=1S/C13H19N3O4/c1-10-4-5-11(16(19)20)8-12(10)15(9-13(17)18)7-6-14(2)3/h4-5,8H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyGAAUMVQXRFLZRE-UHFFFAOYSA-N
XLogP1.36
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.36
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

3-[N-(2-carboxyethyl)-2-methyl-5-nitroanilino]propanoic acid
CID 82319419
N,N-dihydroxy-2-methyl-5-nitroaniline
CID 87329382
3-[2-methyl-N-(2-methylpropyl)-5-nitroanilino]propanoic acid
CID 82319265
2-[3-cyano-N-[2-(dimethylamino)ethyl]-2-nitroanilino]acetic acid
CID 107424848
2-(N-butyl-2-methyl-5-nitroanilino)ethanol
CID 55091699
2-[2-(dimethylamino)ethyl-(4-methyl-3-nitro-2-pyridinyl)amino]acetic acid
CID 107424948
2-(2-chloro-N-ethyl-4-nitroanilino)acetic acid
CID 54949262
3-(N-(2-methoxyacetyl)-2-methyl-5-nitroanilino)propanoic acid
CID 82321768
2-[N-(carboxymethyl)-4-nitroanilino]acetic acid
CID 21205647
2-[2-(dimethylamino)ethyl-(3-methyl-4-pyridinyl)amino]acetic acid
CID 107424784
2-[N-(2-aminoethyl)-5-chloro-2-methylanilino]acetic acid
CID 117013506
2-[2-(dimethylamino)ethyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid
CID 103802930

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-(dimethylamino)ethyl]-2-methyl-5-nitroanilino]acetic acid?
The IUPAC name of 2-[N-[2-(dimethylamino)ethyl]-2-methyl-5-nitroanilino]acetic acid (CID 107424872) is 2-[N-[2-(dimethylamino)ethyl]-2-methyl-5-nitroanilino]acetic acid.
What is the SMILES notation for 2-[N-[2-(dimethylamino)ethyl]-2-methyl-5-nitroanilino]acetic acid?
The canonical SMILES for 2-[N-[2-(dimethylamino)ethyl]-2-methyl-5-nitroanilino]acetic acid is Cc1ccc([N+](=O)[O-])cc1N(CCN(C)C)CC(=O)O.
What is the InChIKey of 2-[N-[2-(dimethylamino)ethyl]-2-methyl-5-nitroanilino]acetic acid?
The InChIKey is GAAUMVQXRFLZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-10-4-5-11(16(19)20)8-12(10)15(9-13(17)18)7-6-14(2)3/h4-5,8H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of 2-[N-[2-(dimethylamino)ethyl]-2-methyl-5-nitroanilino]acetic acid?
2-[N-[2-(dimethylamino)ethyl]-2-methyl-5-nitroanilino]acetic acid has a molecular weight of 281.31 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-(dimethylamino)ethyl]-2-methyl-5-nitroanilino]acetic acid is sourced from PubChem (CID 107424872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).