3-methyl-2-[3-(methylamino)-2-nitroanilino]butan-1-ol

C12H19N3O3 — CID 80848426

IUPAC3-methyl-2-[3-(methylamino)-2-nitroanilino]butan-1-ol
SMILESCNc1cccc(NC(CO)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O3/c1-8(2)11(7-16)14-10-6-4-5-9(13-3)12(10)15(17)18/h4-6,8,11,13-14,16H,7H2,1-3H3
InChIKeyJNJSOYNOJTVBMY-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.07
Rot. Bonds6

About 3-methyl-2-[3-(methylamino)-2-nitroanilino]butan-1-ol

3-methyl-2-[3-(methylamino)-2-nitroanilino]butan-1-ol (PubChem CID 80848426) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-methyl-2-[3-(methylamino)-2-nitroanilino]butan-1-ol.

Molecular Properties

Compound Name3-methyl-2-[3-(methylamino)-2-nitroanilino]butan-1-ol
PubChem CID80848426
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-methyl-2-[3-(methylamino)-2-nitroanilino]butan-1-ol
SMILESCNc1cccc(NC(CO)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O3/c1-8(2)11(7-16)14-10-6-4-5-9(13-3)12(10)15(17)18/h4-6,8,11,13-14,16H,7H2,1-3H3
InChIKeyJNJSOYNOJTVBMY-UHFFFAOYSA-N
XLogP2.07
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.07
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-(methylamino)-2-nitroanilino]butan-1-ol?
The IUPAC name of 3-methyl-2-[3-(methylamino)-2-nitroanilino]butan-1-ol (CID 80848426) is 3-methyl-2-[3-(methylamino)-2-nitroanilino]butan-1-ol.
What is the SMILES notation for 3-methyl-2-[3-(methylamino)-2-nitroanilino]butan-1-ol?
The canonical SMILES for 3-methyl-2-[3-(methylamino)-2-nitroanilino]butan-1-ol is CNc1cccc(NC(CO)C(C)C)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-[3-(methylamino)-2-nitroanilino]butan-1-ol?
The InChIKey is JNJSOYNOJTVBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-8(2)11(7-16)14-10-6-4-5-9(13-3)12(10)15(17)18/h4-6,8,11,13-14,16H,7H2,1-3H3.
What are the key properties of 3-methyl-2-[3-(methylamino)-2-nitroanilino]butan-1-ol?
3-methyl-2-[3-(methylamino)-2-nitroanilino]butan-1-ol has a molecular weight of 253.30 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(methylamino)-2-nitroanilino]butan-1-ol is sourced from PubChem (CID 80848426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).