2-methyl-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol

C12H18N2O3 — CID 65031967

IUPAC2-methyl-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol
SMILESCC(CO)CNC(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3/c1-9(8-15)7-13-10(2)11-5-3-4-6-12(11)14(16)17/h3-6,9-10,13,15H,7-8H2,1-2H3
InChIKeyUGQXHMAUIUYENZ-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.87
Rot. Bonds6

About 2-methyl-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol

2-methyl-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol (PubChem CID 65031967) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-methyl-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol.

Molecular Properties

Compound Name2-methyl-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol
PubChem CID65031967
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-methyl-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol
SMILESCC(CO)CNC(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3/c1-9(8-15)7-13-10(2)11-5-3-4-6-12(11)14(16)17/h3-6,9-10,13,15H,7-8H2,1-2H3
InChIKeyUGQXHMAUIUYENZ-UHFFFAOYSA-N
XLogP1.87
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.87
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'}

Analyze 2-methyl-3-[1-(2-nitrophenyl)ethylamino]propan-1-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

(2S)-1-[1-(2-nitrophenyl)ethylamino]propan-2-ol
CID 103906316
1,1-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-2-ol
CID 103788038
2,2-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol
CID 104860613
2-[1-(2-nitrophenyl)ethylamino]-1-pyrrolidin-1-ylethanone
CID 115663609
N-[(2-ethylphenyl)methyl]-1-(2-nitrophenyl)ethanamine
CID 64681766
N-ethyl-2-[1-(2-nitrophenyl)ethylamino]acetamide
CID 43566906
1-(2-nitrophenyl)-2-(propan-2-ylamino)ethanol
CID 54182099
N-[1-(2-nitrophenyl)ethyl]propan-2-amine
CID 43147503
2-methylsulfanyl-3-[1-(2-nitrophenyl)ethylamino]butan-1-ol
CID 103717084
N-(cyclobutylmethyl)-1-(2-nitrophenyl)ethanamine
CID 43298232
N-ethyl-N-methyl-2-[1-(2-nitrophenyl)ethylamino]acetamide
CID 103916425
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol?
The IUPAC name of 2-methyl-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol (CID 65031967) is 2-methyl-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol.
What is the SMILES notation for 2-methyl-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol?
The canonical SMILES for 2-methyl-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol is CC(CO)CNC(C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol?
The InChIKey is UGQXHMAUIUYENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-9(8-15)7-13-10(2)11-5-3-4-6-12(11)14(16)17/h3-6,9-10,13,15H,7-8H2,1-2H3.
What are the key properties of 2-methyl-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol?
2-methyl-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol has a molecular weight of 238.29 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol is sourced from PubChem (CID 65031967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).