5-nitro-2-(4-propan-2-yloxybutylamino)benzoic acid

C14H20N2O5 — CID 106003878

IUPAC5-nitro-2-(4-propan-2-yloxybutylamino)benzoic acid
SMILESCC(C)OCCCCNc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C14H20N2O5/c1-10(2)21-8-4-3-7-15-13-6-5-11(16(19)20)9-12(13)14(17)18/h5-6,9-10,15H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyAYHPVWKTQRWJHB-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.91
Rot. Bonds9

About 5-nitro-2-(4-propan-2-yloxybutylamino)benzoic acid

5-nitro-2-(4-propan-2-yloxybutylamino)benzoic acid (PubChem CID 106003878) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 5-nitro-2-(4-propan-2-yloxybutylamino)benzoic acid.

Molecular Properties

Compound Name5-nitro-2-(4-propan-2-yloxybutylamino)benzoic acid
PubChem CID106003878
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name5-nitro-2-(4-propan-2-yloxybutylamino)benzoic acid
SMILESCC(C)OCCCCNc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C14H20N2O5/c1-10(2)21-8-4-3-7-15-13-6-5-11(16(19)20)9-12(13)14(17)18/h5-6,9-10,15H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyAYHPVWKTQRWJHB-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': 'Aliphatic_long_chain', '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

5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762134
5-nitro-2-(pentylamino)benzoic acid
CID 29269659
5-bromo-2-(4-propan-2-yloxybutylamino)benzoic acid
CID 114136442
5-nitro-2-(pent-4-ynylamino)benzoic acid
CID 106222353
2-(3-methylsulfinylpropylamino)-5-nitrobenzoic acid
CID 113487682
2-(2,3-dimethylbutylamino)-5-nitrobenzoic acid
CID 64597325
5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid
CID 60731028
2-(2-cyclopentyloxyethylamino)-5-nitrobenzoic acid
CID 63827450
2-[2-[ethyl(methyl)amino]ethylamino]-5-nitrobenzoic acid
CID 55097837
5-[[(2S)-butan-2-yl]sulfamoyl]-2-(3-propan-2-yloxypropylamino)benzoic acid
CID 99982395
3-(4-propan-2-yloxybutylamino)pyridine-4-carboxylic acid
CID 114136276
2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762139

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(4-propan-2-yloxybutylamino)benzoic acid?
The IUPAC name of 5-nitro-2-(4-propan-2-yloxybutylamino)benzoic acid (CID 106003878) is 5-nitro-2-(4-propan-2-yloxybutylamino)benzoic acid.
What is the SMILES notation for 5-nitro-2-(4-propan-2-yloxybutylamino)benzoic acid?
The canonical SMILES for 5-nitro-2-(4-propan-2-yloxybutylamino)benzoic acid is CC(C)OCCCCNc1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 5-nitro-2-(4-propan-2-yloxybutylamino)benzoic acid?
The InChIKey is AYHPVWKTQRWJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-10(2)21-8-4-3-7-15-13-6-5-11(16(19)20)9-12(13)14(17)18/h5-6,9-10,15H,3-4,7-8H2,1-2H3,(H,17,18).
What are the key properties of 5-nitro-2-(4-propan-2-yloxybutylamino)benzoic acid?
5-nitro-2-(4-propan-2-yloxybutylamino)benzoic 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 5-nitro-2-(4-propan-2-yloxybutylamino)benzoic acid is sourced from PubChem (CID 106003878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).