2-ethyl-2-[[(3-nitrophenyl)methylamino]methyl]butanoic acid

C14H20N2O4 — CID 122129212

IUPAC2-ethyl-2-[[(3-nitrophenyl)methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-3-14(4-2,13(17)18)10-15-9-11-6-5-7-12(8-11)16(19)20/h5-8,15H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyAYXRAQFIBPVGBR-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.58
Rot. Bonds8

About 2-ethyl-2-[[(3-nitrophenyl)methylamino]methyl]butanoic acid

2-ethyl-2-[[(3-nitrophenyl)methylamino]methyl]butanoic acid (PubChem CID 122129212) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-ethyl-2-[[(3-nitrophenyl)methylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[(3-nitrophenyl)methylamino]methyl]butanoic acid
PubChem CID122129212
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-ethyl-2-[[(3-nitrophenyl)methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-3-14(4-2,13(17)18)10-15-9-11-6-5-7-12(8-11)16(19)20/h5-8,15H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyAYXRAQFIBPVGBR-UHFFFAOYSA-N
XLogP2.58
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.58
H-Bond Donors ≤ 52
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

2-ethyl-2-[[(3-fluorophenyl)methylamino]methyl]butanoic acid
CID 122129230
2-methyl-2-[(3-nitrophenyl)methyl]pentanoic acid
CID 55106772
1-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylamino]ethanone
CID 62316930
2-methyl-N-[(3-nitrophenyl)methyl]prop-2-en-1-amine
CID 62504529
N-[(3-nitrophenyl)methyl]butanamide
CID 47450320
3-[[(2-ethyl-2-methoxycarbonylbutyl)amino]methyl]benzoic acid
CID 122032663
(2R)-3-[(3-nitrophenyl)methylamino]propane-1,2-diol
CID 96908585
5-[[(3-nitrophenyl)methylamino]methyl]furan-3-carboxylic acid
CID 104608875
tert-butyl 3-[(3-nitrophenyl)methylamino]propanoate
CID 103700022
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
3-ethylsulfonyl-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 65092733
2-(2,5-dimethylfuran-3-yl)-1-[(3-nitrophenyl)methylamino]propan-2-ol
CID 111467680

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(3-nitrophenyl)methylamino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[(3-nitrophenyl)methylamino]methyl]butanoic acid (CID 122129212) is 2-ethyl-2-[[(3-nitrophenyl)methylamino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[(3-nitrophenyl)methylamino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[(3-nitrophenyl)methylamino]methyl]butanoic acid is CCC(CC)(CNCc1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[(3-nitrophenyl)methylamino]methyl]butanoic acid?
The InChIKey is AYXRAQFIBPVGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-3-14(4-2,13(17)18)10-15-9-11-6-5-7-12(8-11)16(19)20/h5-8,15H,3-4,9-10H2,1-2H3,(H,17,18).
What are the key properties of 2-ethyl-2-[[(3-nitrophenyl)methylamino]methyl]butanoic acid?
2-ethyl-2-[[(3-nitrophenyl)methylamino]methyl]butanoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(3-nitrophenyl)methylamino]methyl]butanoic acid is sourced from PubChem (CID 122129212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).