3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzoic acid

C13H18N2O5 — CID 82783889

IUPAC3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzoic acid
SMILESCC(C)N(CCCO)c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-9(2)14(6-3-7-16)12-8-10(13(17)18)4-5-11(12)15(19)20/h4-5,8-9,16H,3,6-7H2,1-2H3,(H,17,18)
InChIKeyGDTDUSIFBJVUJU-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.89
Rot. Bonds7

About 3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzoic acid

3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzoic acid (PubChem CID 82783889) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzoic acid
PubChem CID82783889
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzoic acid
SMILESCC(C)N(CCCO)c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-9(2)14(6-3-7-16)12-8-10(13(17)18)4-5-11(12)15(19)20/h4-5,8-9,16H,3,6-7H2,1-2H3,(H,17,18)
InChIKeyGDTDUSIFBJVUJU-UHFFFAOYSA-N
XLogP1.89
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.89
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

3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzamide
CID 82995817
3-[2-hydroxyethyl(pentan-3-yl)amino]-4-nitrobenzoic acid
CID 82770063
N-ethyl-3-[2-hydroxyethyl(propan-2-yl)amino]-4-nitrobenzamide
CID 82990338
3-[ethyl(2-hydroxyethyl)amino]-4-nitrobenzoic acid
CID 82784297
3-[(3-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol
CID 61145730
3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid
CID 82784235
3-[methyl(2-methylbutyl)amino]-4-nitrobenzoic acid
CID 82783946
4-(2-nitro-N-propan-2-ylanilino)butanoic acid
CID 55029426
3-[3-methoxypropyl(methyl)amino]-4-nitrobenzoic acid
CID 82784437
2-fluoro-5-[2-hydroxyethyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 104699830
3-[2,2-dimethylpropyl(methyl)amino]-4-nitrobenzoic acid
CID 82783893
3-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid
CID 112660333

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzoic acid?
The IUPAC name of 3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzoic acid (CID 82783889) is 3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzoic acid?
The canonical SMILES for 3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzoic acid is CC(C)N(CCCO)c1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzoic acid?
The InChIKey is GDTDUSIFBJVUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-9(2)14(6-3-7-16)12-8-10(13(17)18)4-5-11(12)15(19)20/h4-5,8-9,16H,3,6-7H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzoic acid?
3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzoic acid has a molecular weight of 282.30 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzoic acid is sourced from PubChem (CID 82783889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).