3-[2-chloro-N-(2-methylpropyl)-4-nitroanilino]propanoic acid

C13H17ClN2O4 — CID 82319267

IUPAC3-[2-chloro-N-(2-methylpropyl)-4-nitroanilino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H17ClN2O4/c1-9(2)8-15(6-5-13(17)18)12-4-3-10(16(19)20)7-11(12)14/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyZLUVQOPXZXQXKF-UHFFFAOYSA-N
MW300.74 g/mol
LogP3.19
Rot. Bonds7

About 3-[2-chloro-N-(2-methylpropyl)-4-nitroanilino]propanoic acid

3-[2-chloro-N-(2-methylpropyl)-4-nitroanilino]propanoic acid (PubChem CID 82319267) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 3-[2-chloro-N-(2-methylpropyl)-4-nitroanilino]propanoic acid.

Molecular Properties

Compound Name3-[2-chloro-N-(2-methylpropyl)-4-nitroanilino]propanoic acid
PubChem CID82319267
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name3-[2-chloro-N-(2-methylpropyl)-4-nitroanilino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H17ClN2O4/c1-9(2)8-15(6-5-13(17)18)12-4-3-10(16(19)20)7-11(12)14/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyZLUVQOPXZXQXKF-UHFFFAOYSA-N
XLogP3.19
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-methyl-N-(2-methylpropyl)-5-nitroanilino]propanoic acid
CID 82319265
2-(2-chloro-N-ethyl-4-nitroanilino)acetic acid
CID 54949262
3-[N-(2-carboxyethyl)-2-methyl-5-nitroanilino]propanoic acid
CID 82319419
3-[5-chloro-2-methyl-N-(2-methylpropyl)anilino]propanoic acid
CID 82319242
3-[3-methylbutyl-(5-nitro-2-pyridinyl)amino]propanoic acid
CID 82310195
3-[5-chloro-2-methoxy-N-(2-methylpropyl)anilino]propanoic acid
CID 82319286
2-[2-chloro-N-(2-methoxyethyl)-4-nitroanilino]ethanol
CID 115672534
3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215952
2-[N-(2-methylpropyl)-3-nitroanilino]acetic acid
CID 63064488
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406
3-[(2,3-dichloro-5-nitrobenzoyl)-methylamino]propanoic acid
CID 107186282
N-[(2-chloro-5-nitrophenyl)methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 63479530

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-N-(2-methylpropyl)-4-nitroanilino]propanoic acid?
The IUPAC name of 3-[2-chloro-N-(2-methylpropyl)-4-nitroanilino]propanoic acid (CID 82319267) is 3-[2-chloro-N-(2-methylpropyl)-4-nitroanilino]propanoic acid.
What is the SMILES notation for 3-[2-chloro-N-(2-methylpropyl)-4-nitroanilino]propanoic acid?
The canonical SMILES for 3-[2-chloro-N-(2-methylpropyl)-4-nitroanilino]propanoic acid is CC(C)CN(CCC(=O)O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 3-[2-chloro-N-(2-methylpropyl)-4-nitroanilino]propanoic acid?
The InChIKey is ZLUVQOPXZXQXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-9(2)8-15(6-5-13(17)18)12-4-3-10(16(19)20)7-11(12)14/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-chloro-N-(2-methylpropyl)-4-nitroanilino]propanoic acid?
3-[2-chloro-N-(2-methylpropyl)-4-nitroanilino]propanoic acid has a molecular weight of 300.74 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-N-(2-methylpropyl)-4-nitroanilino]propanoic acid is sourced from PubChem (CID 82319267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).