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

C11H16N2O3 — CID 65036562

IUPAC2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol
SMILESCc1ccc(NCC(C)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O3/c1-8-3-4-10(11(5-8)13(15)16)12-6-9(2)7-14/h3-5,9,12,14H,6-7H2,1-2H3
InChIKeyMAIQTRXTKKSWFT-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.94
Rot. Bonds5

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

2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol (PubChem CID 65036562) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol.

Molecular Properties

Compound Name2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol
PubChem CID65036562
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol
SMILESCc1ccc(NCC(C)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O3/c1-8-3-4-10(11(5-8)13(15)16)12-6-9(2)7-14/h3-5,9,12,14H,6-7H2,1-2H3
InChIKeyMAIQTRXTKKSWFT-UHFFFAOYSA-N
XLogP1.94
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol
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5-methyl-N-(2-methylpropyl)-2-nitroaniline
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol?
The IUPAC name of 2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol (CID 65036562) is 2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol.
What is the SMILES notation for 2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol?
The canonical SMILES for 2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol is Cc1ccc(NCC(C)CO)c([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol?
The InChIKey is MAIQTRXTKKSWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-8-3-4-10(11(5-8)13(15)16)12-6-9(2)7-14/h3-5,9,12,14H,6-7H2,1-2H3.
What are the key properties of 2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol?
2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol has a molecular weight of 224.26 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol is sourced from PubChem (CID 65036562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).