2-[(5-chloro-2-nitrophenyl)methylamino]-2-ethylbutanoic acid

C13H17ClN2O4 — CID 79810159

IUPAC2-[(5-chloro-2-nitrophenyl)methylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NCc1cc(Cl)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-3-13(4-2,12(17)18)15-8-9-7-10(14)5-6-11(9)16(19)20/h5-7,15H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyRDAZGXNLGGMOJC-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.98
Rot. Bonds7

About 2-[(5-chloro-2-nitrophenyl)methylamino]-2-ethylbutanoic acid

2-[(5-chloro-2-nitrophenyl)methylamino]-2-ethylbutanoic acid (PubChem CID 79810159) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 2-[(5-chloro-2-nitrophenyl)methylamino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-nitrophenyl)methylamino]-2-ethylbutanoic acid
PubChem CID79810159
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name2-[(5-chloro-2-nitrophenyl)methylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NCc1cc(Cl)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-3-13(4-2,12(17)18)15-8-9-7-10(14)5-6-11(9)16(19)20/h5-7,15H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyRDAZGXNLGGMOJC-UHFFFAOYSA-N
XLogP2.98
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.98
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

N-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpentan-3-amine
CID 79580653
2-[(5-chloro-2-nitrophenyl)methyl]-2-methylbutanoic acid
CID 79580401
3-[(5-chloro-2-nitrophenyl)methylamino]-3-methylbutanamide
CID 104580379
(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
CID 83194014
N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]acetamide
CID 78998670
N-tert-butyl-3-[(5-chloro-2-nitrophenyl)methylamino]propanamide
CID 115642689
2-[(5-chloro-2-nitrophenyl)methyl]-2-methylpentanoic acid
CID 79580228
2-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentanoic acid
CID 62101780
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 78998749
2-[(5-chloro-2-nitrophenyl)methylcarbamoylamino]acetic acid
CID 79583127
N-[(5-chloro-2-nitrophenyl)methyl]-3-methylbut-2-en-1-amine
CID 103527984
ethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate
CID 10062570

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-nitrophenyl)methylamino]-2-ethylbutanoic acid?
The IUPAC name of 2-[(5-chloro-2-nitrophenyl)methylamino]-2-ethylbutanoic acid (CID 79810159) is 2-[(5-chloro-2-nitrophenyl)methylamino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(5-chloro-2-nitrophenyl)methylamino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(5-chloro-2-nitrophenyl)methylamino]-2-ethylbutanoic acid is CCC(CC)(NCc1cc(Cl)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(5-chloro-2-nitrophenyl)methylamino]-2-ethylbutanoic acid?
The InChIKey is RDAZGXNLGGMOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-3-13(4-2,12(17)18)15-8-9-7-10(14)5-6-11(9)16(19)20/h5-7,15H,3-4,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[(5-chloro-2-nitrophenyl)methylamino]-2-ethylbutanoic acid?
2-[(5-chloro-2-nitrophenyl)methylamino]-2-ethylbutanoic acid has a molecular weight of 300.74 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-nitrophenyl)methylamino]-2-ethylbutanoic acid is sourced from PubChem (CID 79810159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).