1-methoxy-3-(3-methyl-5-nitroanilino)propan-2-ol

C11H16N2O4 — CID 112649258

IUPAC1-methoxy-3-(3-methyl-5-nitroanilino)propan-2-ol
SMILESCOCC(O)CNc1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O4/c1-8-3-9(5-10(4-8)13(15)16)12-6-11(14)7-17-2/h3-5,11-12,14H,6-7H2,1-2H3
InChIKeyWGABUTLNQLWVGL-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.32
Rot. Bonds6

About 1-methoxy-3-(3-methyl-5-nitroanilino)propan-2-ol

1-methoxy-3-(3-methyl-5-nitroanilino)propan-2-ol (PubChem CID 112649258) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 1-methoxy-3-(3-methyl-5-nitroanilino)propan-2-ol.

Molecular Properties

Compound Name1-methoxy-3-(3-methyl-5-nitroanilino)propan-2-ol
PubChem CID112649258
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name1-methoxy-3-(3-methyl-5-nitroanilino)propan-2-ol
SMILESCOCC(O)CNc1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O4/c1-8-3-9(5-10(4-8)13(15)16)12-6-11(14)7-17-2/h3-5,11-12,14H,6-7H2,1-2H3
InChIKeyWGABUTLNQLWVGL-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

N-(2-methoxypropyl)-3-methyl-5-nitroaniline
CID 102699037
1-methoxy-3-(3-methyl-4-nitroanilino)propan-2-ol
CID 56791636
1-(3-amino-5-methylanilino)-3-methoxypropan-2-ol
CID 112647844
4-methoxy-3-(3-methyl-5-nitroanilino)butan-1-ol
CID 106157996
2-(3-methyl-5-nitroanilino)-1-phenylethanol
CID 115981217
4-methoxy-2-methyl-1-(3-methyl-5-nitroanilino)butan-2-ol
CID 106254039
1-methoxy-4-[3-nitro-5-(propylamino)anilino]butan-2-ol
CID 106248625
3-methyl-N-(2-methylsulfinylpropyl)-5-nitroaniline
CID 113484162
4,4-dimethyl-2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid
CID 107475092
3-N-(3-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80816486
2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid
CID 112648651
2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649289

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-(3-methyl-5-nitroanilino)propan-2-ol?
The IUPAC name of 1-methoxy-3-(3-methyl-5-nitroanilino)propan-2-ol (CID 112649258) is 1-methoxy-3-(3-methyl-5-nitroanilino)propan-2-ol.
What is the SMILES notation for 1-methoxy-3-(3-methyl-5-nitroanilino)propan-2-ol?
The canonical SMILES for 1-methoxy-3-(3-methyl-5-nitroanilino)propan-2-ol is COCC(O)CNc1cc(C)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-methoxy-3-(3-methyl-5-nitroanilino)propan-2-ol?
The InChIKey is WGABUTLNQLWVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-8-3-9(5-10(4-8)13(15)16)12-6-11(14)7-17-2/h3-5,11-12,14H,6-7H2,1-2H3.
What are the key properties of 1-methoxy-3-(3-methyl-5-nitroanilino)propan-2-ol?
1-methoxy-3-(3-methyl-5-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-5-nitroanilino)propan-2-ol is sourced from PubChem (CID 112649258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).