1-methoxy-3-(3-methyl-4-nitroanilino)propan-2-ol

C11H16N2O4 — CID 56791636

IUPAC1-methoxy-3-(3-methyl-4-nitroanilino)propan-2-ol
SMILESCOCC(O)CNc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C11H16N2O4/c1-8-5-9(3-4-11(8)13(15)16)12-6-10(14)7-17-2/h3-5,10,12,14H,6-7H2,1-2H3
InChIKeyAGIKGVJBQCRBFB-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.32
Rot. Bonds6

About 1-methoxy-3-(3-methyl-4-nitroanilino)propan-2-ol

1-methoxy-3-(3-methyl-4-nitroanilino)propan-2-ol (PubChem CID 56791636) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 1-methoxy-3-(3-methyl-4-nitroanilino)propan-2-ol.

Molecular Properties

Compound Name1-methoxy-3-(3-methyl-4-nitroanilino)propan-2-ol
PubChem CID56791636
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name1-methoxy-3-(3-methyl-4-nitroanilino)propan-2-ol
SMILESCOCC(O)CNc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C11H16N2O4/c1-8-5-9(3-4-11(8)13(15)16)12-6-10(14)7-17-2/h3-5,10,12,14H,6-7H2,1-2H3
InChIKeyAGIKGVJBQCRBFB-UHFFFAOYSA-N
XLogP1.32
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.32
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

1-(3-methyl-4-nitroanilino)pentan-2-ol
CID 115622923
1-methoxy-3-(4-nitro-3-propan-2-yloxyanilino)propan-2-ol
CID 83013242
1-(3-methyl-4-nitroanilino)-3-(3-methylphenoxy)propan-2-ol
CID 133273463
1-methoxy-3-[(6-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol
CID 80712438
1-(4-amino-3-methylanilino)-3-methoxypropan-2-ol
CID 23104377
3-amino-4-(3-methyl-4-nitroanilino)butan-2-ol
CID 64540653
1-methoxy-3-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649258
(2R)-1-methoxy-3-(4-methylanilino)propan-2-ol
CID 1078645
(1S)-2-(3-methyl-4-nitroanilino)-1-pyridin-4-ylethanol
CID 97325892
N-(2-methoxy-2-phenylethyl)-3-methyl-4-nitroaniline
CID 78895934
3-(4-methyl-3-nitroanilino)propane-1,2-diol
CID 66176067
1-(1H-imidazol-5-yl)-2-(3-methyl-4-nitroanilino)ethanol
CID 136559619

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-(3-methyl-4-nitroanilino)propan-2-ol?
The IUPAC name of 1-methoxy-3-(3-methyl-4-nitroanilino)propan-2-ol (CID 56791636) is 1-methoxy-3-(3-methyl-4-nitroanilino)propan-2-ol.
What is the SMILES notation for 1-methoxy-3-(3-methyl-4-nitroanilino)propan-2-ol?
The canonical SMILES for 1-methoxy-3-(3-methyl-4-nitroanilino)propan-2-ol is COCC(O)CNc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 1-methoxy-3-(3-methyl-4-nitroanilino)propan-2-ol?
The InChIKey is AGIKGVJBQCRBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-8-5-9(3-4-11(8)13(15)16)12-6-10(14)7-17-2/h3-5,10,12,14H,6-7H2,1-2H3.
What are the key properties of 1-methoxy-3-(3-methyl-4-nitroanilino)propan-2-ol?
1-methoxy-3-(3-methyl-4-nitroanilino)propan-2-ol has a molecular weight of 240.26 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-(3-methyl-4-nitroanilino)propan-2-ol is sourced from PubChem (CID 56791636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).