2-[1-(4-methyl-3-nitrophenyl)ethylamino]pentanoic acid

C14H20N2O4 — CID 65055608

IUPAC2-[1-(4-methyl-3-nitrophenyl)ethylamino]pentanoic acid
SMILESCCCC(NC(C)c1ccc(C)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-4-5-12(14(17)18)15-10(3)11-7-6-9(2)13(8-11)16(19)20/h6-8,10,12,15H,4-5H2,1-3H3,(H,17,18)
InChIKeyAAQRUMNENNIWFD-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.81
Rot. Bonds7

About 2-[1-(4-methyl-3-nitrophenyl)ethylamino]pentanoic acid

2-[1-(4-methyl-3-nitrophenyl)ethylamino]pentanoic acid (PubChem CID 65055608) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[1-(4-methyl-3-nitrophenyl)ethylamino]pentanoic acid.

Molecular Properties

Compound Name2-[1-(4-methyl-3-nitrophenyl)ethylamino]pentanoic acid
PubChem CID65055608
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-[1-(4-methyl-3-nitrophenyl)ethylamino]pentanoic acid
SMILESCCCC(NC(C)c1ccc(C)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-4-5-12(14(17)18)15-10(3)11-7-6-9(2)13(8-11)16(19)20/h6-8,10,12,15H,4-5H2,1-3H3,(H,17,18)
InChIKeyAAQRUMNENNIWFD-UHFFFAOYSA-N
XLogP2.81
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.81
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methyl-3-nitrophenyl)ethylamino]pentanoic acid?
The IUPAC name of 2-[1-(4-methyl-3-nitrophenyl)ethylamino]pentanoic acid (CID 65055608) is 2-[1-(4-methyl-3-nitrophenyl)ethylamino]pentanoic acid.
What is the SMILES notation for 2-[1-(4-methyl-3-nitrophenyl)ethylamino]pentanoic acid?
The canonical SMILES for 2-[1-(4-methyl-3-nitrophenyl)ethylamino]pentanoic acid is CCCC(NC(C)c1ccc(C)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-[1-(4-methyl-3-nitrophenyl)ethylamino]pentanoic acid?
The InChIKey is AAQRUMNENNIWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-4-5-12(14(17)18)15-10(3)11-7-6-9(2)13(8-11)16(19)20/h6-8,10,12,15H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 2-[1-(4-methyl-3-nitrophenyl)ethylamino]pentanoic acid?
2-[1-(4-methyl-3-nitrophenyl)ethylamino]pentanoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methyl-3-nitrophenyl)ethylamino]pentanoic acid is sourced from PubChem (CID 65055608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).