4-methoxy-2-methyl-1-[2-(2-nitrophenyl)ethylamino]butan-2-ol

C14H22N2O4 — CID 106255429

IUPAC4-methoxy-2-methyl-1-[2-(2-nitrophenyl)ethylamino]butan-2-ol
SMILESCOCCC(C)(O)CNCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4/c1-14(17,8-10-20-2)11-15-9-7-12-5-3-4-6-13(12)16(18)19/h3-6,15,17H,7-11H2,1-2H3
InChIKeyISMXURXCMOINOK-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.51
Rot. Bonds9

About 4-methoxy-2-methyl-1-[2-(2-nitrophenyl)ethylamino]butan-2-ol

4-methoxy-2-methyl-1-[2-(2-nitrophenyl)ethylamino]butan-2-ol (PubChem CID 106255429) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-methoxy-2-methyl-1-[2-(2-nitrophenyl)ethylamino]butan-2-ol.

Molecular Properties

Compound Name4-methoxy-2-methyl-1-[2-(2-nitrophenyl)ethylamino]butan-2-ol
PubChem CID106255429
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name4-methoxy-2-methyl-1-[2-(2-nitrophenyl)ethylamino]butan-2-ol
SMILESCOCCC(C)(O)CNCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4/c1-14(17,8-10-20-2)11-15-9-7-12-5-3-4-6-13(12)16(18)19/h3-6,15,17H,7-11H2,1-2H3
InChIKeyISMXURXCMOINOK-UHFFFAOYSA-N
XLogP1.51
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-methoxy-2-methyl-1-[2-(2-nitrophenyl)ethylamino]butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methoxyethoxy)-2-(2-nitrophenyl)ethanamine
CID 82722032
2-(2-methoxyethylamino)-N-[2-(2-nitrophenyl)ethyl]acetamide
CID 119802905
2-(2-methoxyethylamino)-N-[2-(2-nitrophenyl)ethyl]acetamide;hydrochloride
CID 119802904
ethane;1-(3-methoxypropyl)-2-nitrobenzene
CID 91018205
2-(2-bromo-3-nitrophenyl)-N-(2-methoxyethyl)ethanamine
CID 114048927
1-(dimethylamino)-2-methyl-3-[(2-nitrophenyl)methylamino]propan-2-ol
CID 103838849
2-[[2-(2-nitrophenyl)ethylamino]methyl]phenol
CID 115656030
2-[2-(2-methoxyethoxy)ethoxy]-N-[(2-nitrophenyl)methyl]ethanamine
CID 104562118
2-(2-nitrophenyl)-N-(2-prop-2-enoxyethyl)ethanamine
CID 114264712
N-(2-hydroxy-2-methylpropyl)-2-(2-nitrophenyl)acetamide
CID 65110200
1,1-dimethyl-2-[2-(2-nitrophenyl)ethyl]hydrazine
CID 83014156
4-methoxy-1-(3-methoxy-2-nitroanilino)-2-methylbutan-2-ol
CID 106254031

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methyl-1-[2-(2-nitrophenyl)ethylamino]butan-2-ol?
The IUPAC name of 4-methoxy-2-methyl-1-[2-(2-nitrophenyl)ethylamino]butan-2-ol (CID 106255429) is 4-methoxy-2-methyl-1-[2-(2-nitrophenyl)ethylamino]butan-2-ol.
What is the SMILES notation for 4-methoxy-2-methyl-1-[2-(2-nitrophenyl)ethylamino]butan-2-ol?
The canonical SMILES for 4-methoxy-2-methyl-1-[2-(2-nitrophenyl)ethylamino]butan-2-ol is COCCC(C)(O)CNCCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-2-methyl-1-[2-(2-nitrophenyl)ethylamino]butan-2-ol?
The InChIKey is ISMXURXCMOINOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-14(17,8-10-20-2)11-15-9-7-12-5-3-4-6-13(12)16(18)19/h3-6,15,17H,7-11H2,1-2H3.
What are the key properties of 4-methoxy-2-methyl-1-[2-(2-nitrophenyl)ethylamino]butan-2-ol?
4-methoxy-2-methyl-1-[2-(2-nitrophenyl)ethylamino]butan-2-ol has a molecular weight of 282.34 g/mol, XLogP of 1.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methyl-1-[2-(2-nitrophenyl)ethylamino]butan-2-ol is sourced from PubChem (CID 106255429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).