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

C13H19N3O4 — CID 82995817

IUPAC3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzamide
SMILESCC(C)N(CCCO)c1cc(C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-9(2)15(6-3-7-17)12-8-10(13(14)18)4-5-11(12)16(19)20/h4-5,8-9,17H,3,6-7H2,1-2H3,(H2,14,18)
InChIKeyOPQCHGUJJCUZOK-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.29
Rot. Bonds7

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

3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzamide (PubChem CID 82995817) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzamide.

Molecular Properties

Compound Name3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzamide
PubChem CID82995817
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzamide
SMILESCC(C)N(CCCO)c1cc(C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-9(2)15(6-3-7-17)12-8-10(13(14)18)4-5-11(12)16(19)20/h4-5,8-9,17H,3,6-7H2,1-2H3,(H2,14,18)
InChIKeyOPQCHGUJJCUZOK-UHFFFAOYSA-N
XLogP1.29
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.29
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-nitrobenzoic acid
CID 82783889
N-ethyl-3-[2-hydroxyethyl(propan-2-yl)amino]-4-nitrobenzamide
CID 82990338
3-[(3-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol
CID 61145730
2-(5-carbamoyl-N-methyl-2-nitroanilino)butanoic acid
CID 82995269
2-[5-carbamoyl-N-(carboxymethyl)-2-nitroanilino]acetic acid
CID 82991425
3-[2-hydroxyethyl(pentan-3-yl)amino]-4-nitrobenzoic acid
CID 82770063
N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-5-nitrobenzenecarboximidamide
CID 76935068
3-[(3-hydroxy-2-methylpropyl)amino]-4-nitrobenzamide
CID 82995957
2-(5-carbamoyl-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
CID 82991420
4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-nitrobenzamide
CID 112695510
3-ethyl-4-nitrobenzamide
CID 67525718
4-(2-nitro-N-propan-2-ylanilino)butanoic acid
CID 55029426

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzamide?
The IUPAC name of 3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzamide (CID 82995817) is 3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzamide.
What is the SMILES notation for 3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzamide?
The canonical SMILES for 3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzamide is CC(C)N(CCCO)c1cc(C(N)=O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzamide?
The InChIKey is OPQCHGUJJCUZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-9(2)15(6-3-7-17)12-8-10(13(14)18)4-5-11(12)16(19)20/h4-5,8-9,17H,3,6-7H2,1-2H3,(H2,14,18).
What are the key properties of 3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzamide?
3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzamide has a molecular weight of 281.31 g/mol, XLogP of 1.29, 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-nitrobenzamide is sourced from PubChem (CID 82995817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).