4-(3-nitro-N-propan-2-ylanilino)butanoic acid

C13H18N2O4 — CID 54925929

IUPAC4-(3-nitro-N-propan-2-ylanilino)butanoic acid
SMILESCC(C)N(CCCC(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-10(2)14(8-4-7-13(16)17)11-5-3-6-12(9-11)15(18)19/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,16,17)
InChIKeyMHLFLZAGLONJSI-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.67
Rot. Bonds7

About 4-(3-nitro-N-propan-2-ylanilino)butanoic acid

4-(3-nitro-N-propan-2-ylanilino)butanoic acid (PubChem CID 54925929) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-(3-nitro-N-propan-2-ylanilino)butanoic acid.

Molecular Properties

Compound Name4-(3-nitro-N-propan-2-ylanilino)butanoic acid
PubChem CID54925929
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name4-(3-nitro-N-propan-2-ylanilino)butanoic acid
SMILESCC(C)N(CCCC(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-10(2)14(8-4-7-13(16)17)11-5-3-6-12(9-11)15(18)19/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,16,17)
InChIKeyMHLFLZAGLONJSI-UHFFFAOYSA-N
XLogP2.67
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.67
H-Bond Donors ≤ 51
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'}

Analyze 4-(3-nitro-N-propan-2-ylanilino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50889630
4-(2-nitro-N-propan-2-ylanilino)butanoic acid
CID 55029426
ethyl 2-(3-nitro-N-propan-2-ylanilino)acetate
CID 62006090
(2R)-2-(N-ethyl-3-nitroanilino)butanoic acid
CID 100521914
2-[N-(2-methylpropyl)-3-nitroanilino]acetic acid
CID 63064488
4-(3-methoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50891561
4-[methyl-[(3-nitrophenyl)methylcarbamoyl]amino]butanoic acid
CID 62503684
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248
N-[(2R)-3-methylbutan-2-yl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 100571535
4-(4-chloro-3-methyl-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50895569
4-(4-carbamoyl-3-methyl-N-propan-2-ylanilino)butanoic acid
CID 81273386
8-(3-nitrophenyl)octanoic acid
CID 57120738

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitro-N-propan-2-ylanilino)butanoic acid?
The IUPAC name of 4-(3-nitro-N-propan-2-ylanilino)butanoic acid (CID 54925929) is 4-(3-nitro-N-propan-2-ylanilino)butanoic acid.
What is the SMILES notation for 4-(3-nitro-N-propan-2-ylanilino)butanoic acid?
The canonical SMILES for 4-(3-nitro-N-propan-2-ylanilino)butanoic acid is CC(C)N(CCCC(=O)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-nitro-N-propan-2-ylanilino)butanoic acid?
The InChIKey is MHLFLZAGLONJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-10(2)14(8-4-7-13(16)17)11-5-3-6-12(9-11)15(18)19/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,16,17).
What are the key properties of 4-(3-nitro-N-propan-2-ylanilino)butanoic acid?
4-(3-nitro-N-propan-2-ylanilino)butanoic acid has a molecular weight of 266.30 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitro-N-propan-2-ylanilino)butanoic acid is sourced from PubChem (CID 54925929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).