4-methyl-1-[(2-nitrophenyl)methylamino]pentan-2-ol

C13H20N2O3 — CID 103637396

IUPAC4-methyl-1-[(2-nitrophenyl)methylamino]pentan-2-ol
SMILESCC(C)CC(O)CNCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-10(2)7-12(16)9-14-8-11-5-3-4-6-13(11)15(17)18/h3-6,10,12,14,16H,7-9H2,1-2H3
InChIKeyKNIOMPFKGXVRFT-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.09
Rot. Bonds7

About 4-methyl-1-[(2-nitrophenyl)methylamino]pentan-2-ol

4-methyl-1-[(2-nitrophenyl)methylamino]pentan-2-ol (PubChem CID 103637396) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-methyl-1-[(2-nitrophenyl)methylamino]pentan-2-ol.

Molecular Properties

Compound Name4-methyl-1-[(2-nitrophenyl)methylamino]pentan-2-ol
PubChem CID103637396
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name4-methyl-1-[(2-nitrophenyl)methylamino]pentan-2-ol
SMILESCC(C)CC(O)CNCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-10(2)7-12(16)9-14-8-11-5-3-4-6-13(11)15(17)18/h3-6,10,12,14,16H,7-9H2,1-2H3
InChIKeyKNIOMPFKGXVRFT-UHFFFAOYSA-N
XLogP2.09
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.09
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 4-methyl-1-[(2-nitrophenyl)methylamino]pentan-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

(2R)-1-[(2-nitrophenyl)methylamino]propan-2-ol
CID 93033289
1-ethoxy-3-[(2-nitrophenyl)methylamino]propan-2-ol
CID 63934487
2-[[(2-hydroxy-4-methylpentyl)amino]methyl]phenol;hydrochloride
CID 115603201
1-[(2-fluorophenyl)methylamino]-4-methylpentan-2-ol
CID 103631775
1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60664546
N-[(2S)-2-hydroxypropyl]-2-(2-nitrophenyl)acetamide
CID 83030865
1-[(3-fluoro-4-nitrophenyl)methylamino]-4-methylpentan-2-ol
CID 107152443
N-[(2-nitrophenyl)methyl]-2-prop-2-enoxypropan-1-amine
CID 114264047
3-[(2-fluoro-3-nitrophenyl)methylamino]propane-1,2-diol
CID 107349266
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257
N-[(5-fluoro-2-methylphenyl)methyl]-1-(2-nitrophenyl)methanamine
CID 115967957
4-methyl-2-[2-(2-nitrophenyl)ethylamino]pentan-1-ol
CID 63062794

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(2-nitrophenyl)methylamino]pentan-2-ol?
The IUPAC name of 4-methyl-1-[(2-nitrophenyl)methylamino]pentan-2-ol (CID 103637396) is 4-methyl-1-[(2-nitrophenyl)methylamino]pentan-2-ol.
What is the SMILES notation for 4-methyl-1-[(2-nitrophenyl)methylamino]pentan-2-ol?
The canonical SMILES for 4-methyl-1-[(2-nitrophenyl)methylamino]pentan-2-ol is CC(C)CC(O)CNCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-1-[(2-nitrophenyl)methylamino]pentan-2-ol?
The InChIKey is KNIOMPFKGXVRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-10(2)7-12(16)9-14-8-11-5-3-4-6-13(11)15(17)18/h3-6,10,12,14,16H,7-9H2,1-2H3.
What are the key properties of 4-methyl-1-[(2-nitrophenyl)methylamino]pentan-2-ol?
4-methyl-1-[(2-nitrophenyl)methylamino]pentan-2-ol has a molecular weight of 252.31 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(2-nitrophenyl)methylamino]pentan-2-ol is sourced from PubChem (CID 103637396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).