2-[(3-nitro-5-propoxyanilino)methyl]butanoic acid

C14H20N2O5 — CID 80743046

IUPAC2-[(3-nitro-5-propoxyanilino)methyl]butanoic acid
SMILESCCCOc1cc(NCC(CC)C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O5/c1-3-5-21-13-7-11(6-12(8-13)16(19)20)15-9-10(4-2)14(17)18/h6-8,10,15H,3-5,9H2,1-2H3,(H,17,18)
InChIKeyOCSMFXHRRDJPFN-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.91
Rot. Bonds9

About 2-[(3-nitro-5-propoxyanilino)methyl]butanoic acid

2-[(3-nitro-5-propoxyanilino)methyl]butanoic acid (PubChem CID 80743046) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-[(3-nitro-5-propoxyanilino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(3-nitro-5-propoxyanilino)methyl]butanoic acid
PubChem CID80743046
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2-[(3-nitro-5-propoxyanilino)methyl]butanoic acid
SMILESCCCOc1cc(NCC(CC)C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O5/c1-3-5-21-13-7-11(6-12(8-13)16(19)20)15-9-10(4-2)14(17)18/h6-8,10,15H,3-5,9H2,1-2H3,(H,17,18)
InChIKeyOCSMFXHRRDJPFN-UHFFFAOYSA-N
XLogP2.91
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-nitro-5-propan-2-yloxyanilino)methyl]butanoic acid
CID 80743047
2-methyl-4-(3-nitro-5-propoxyanilino)butanoic acid
CID 80743193
2-[(3-methoxy-5-nitroanilino)methyl]pentanoic acid
CID 80737861
N-(3-methylbutyl)-3-nitro-5-propoxyaniline
CID 80723536
N-(2-methyl-3-methylsulfanylpropyl)-3-nitro-5-propoxyaniline
CID 80724710
5-(3-nitro-5-propoxyanilino)pentanoic acid
CID 80743023
1-[(3-nitro-5-propoxyanilino)methyl]cyclopropane-1-carboxylic acid
CID 115450458
2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid
CID 112648651
N-(2-methoxyethyl)-3-nitro-5-propoxyaniline
CID 80723800
2-[3-nitro-5-(propylamino)phenoxy]ethanol
CID 80860789
1-(3-ethoxy-5-nitroanilino)-3-ethylpentan-2-ol
CID 106287569
2-ethyl-1-N-(3-nitro-5-propoxyphenyl)butane-1,2-diamine
CID 115306192

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitro-5-propoxyanilino)methyl]butanoic acid?
The IUPAC name of 2-[(3-nitro-5-propoxyanilino)methyl]butanoic acid (CID 80743046) is 2-[(3-nitro-5-propoxyanilino)methyl]butanoic acid.
What is the SMILES notation for 2-[(3-nitro-5-propoxyanilino)methyl]butanoic acid?
The canonical SMILES for 2-[(3-nitro-5-propoxyanilino)methyl]butanoic acid is CCCOc1cc(NCC(CC)C(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-nitro-5-propoxyanilino)methyl]butanoic acid?
The InChIKey is OCSMFXHRRDJPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-3-5-21-13-7-11(6-12(8-13)16(19)20)15-9-10(4-2)14(17)18/h6-8,10,15H,3-5,9H2,1-2H3,(H,17,18).
What are the key properties of 2-[(3-nitro-5-propoxyanilino)methyl]butanoic acid?
2-[(3-nitro-5-propoxyanilino)methyl]butanoic acid has a molecular weight of 296.32 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitro-5-propoxyanilino)methyl]butanoic acid is sourced from PubChem (CID 80743046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).