1-[(3-fluoro-4-nitrophenyl)methylamino]-4-methylpentan-2-ol

C13H19FN2O3 — CID 107152443

IUPAC1-[(3-fluoro-4-nitrophenyl)methylamino]-4-methylpentan-2-ol
SMILESCC(C)CC(O)CNCc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H19FN2O3/c1-9(2)5-11(17)8-15-7-10-3-4-13(16(18)19)12(14)6-10/h3-4,6,9,11,15,17H,5,7-8H2,1-2H3
InChIKeyQHRPSISDVBTYTL-UHFFFAOYSA-N
MW270.30 g/mol
LogP2.23
Rot. Bonds7

About 1-[(3-fluoro-4-nitrophenyl)methylamino]-4-methylpentan-2-ol

1-[(3-fluoro-4-nitrophenyl)methylamino]-4-methylpentan-2-ol (PubChem CID 107152443) has the molecular formula C13H19FN2O3 and a molecular weight of 270.30 g/mol. Its IUPAC name is 1-[(3-fluoro-4-nitrophenyl)methylamino]-4-methylpentan-2-ol.

Molecular Properties

Compound Name1-[(3-fluoro-4-nitrophenyl)methylamino]-4-methylpentan-2-ol
PubChem CID107152443
Molecular FormulaC13H19FN2O3
Molecular Weight270.30 g/mol
Exact Mass270.14
IUPAC Name1-[(3-fluoro-4-nitrophenyl)methylamino]-4-methylpentan-2-ol
SMILESCC(C)CC(O)CNCc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H19FN2O3/c1-9(2)5-11(17)8-15-7-10-3-4-13(16(18)19)12(14)6-10/h3-4,6,9,11,15,17H,5,7-8H2,1-2H3
InChIKeyQHRPSISDVBTYTL-UHFFFAOYSA-N
XLogP2.23
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 52.23
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

1-[(3-fluoro-4-nitrophenyl)methylamino]pentan-2-ol
CID 113495778
1-[(3-fluoro-4-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 113492188
N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylsulfinylpropan-1-amine
CID 113484088
4-[(3-fluoro-4-nitrophenyl)methylamino]-1-methoxybutan-2-ol
CID 106246711
4-methyl-1-[(2-nitrophenyl)methylamino]pentan-2-ol
CID 103637396
(2S)-2-[(3-fluoro-4-nitrophenyl)methylamino]propanoic acid
CID 83194383
1-[(3-fluorophenyl)methylamino]-4-methylpentan-2-ol
CID 103631776
1-(3-fluoro-4-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 115476072
4-[(3-fluoro-4-nitrophenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 106146787
1-[(3-fluoro-4-nitrophenyl)methylamino]-2-methylpentan-2-ol
CID 106293013
(1R)-N-[(3-fluoro-4-nitrophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81399549
4-fluoro-N-(2-hydroxy-4-methylpentyl)-2-nitrobenzenesulfonamide
CID 107155387

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-nitrophenyl)methylamino]-4-methylpentan-2-ol?
The IUPAC name of 1-[(3-fluoro-4-nitrophenyl)methylamino]-4-methylpentan-2-ol (CID 107152443) is 1-[(3-fluoro-4-nitrophenyl)methylamino]-4-methylpentan-2-ol.
What is the SMILES notation for 1-[(3-fluoro-4-nitrophenyl)methylamino]-4-methylpentan-2-ol?
The canonical SMILES for 1-[(3-fluoro-4-nitrophenyl)methylamino]-4-methylpentan-2-ol is CC(C)CC(O)CNCc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 1-[(3-fluoro-4-nitrophenyl)methylamino]-4-methylpentan-2-ol?
The InChIKey is QHRPSISDVBTYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3/c1-9(2)5-11(17)8-15-7-10-3-4-13(16(18)19)12(14)6-10/h3-4,6,9,11,15,17H,5,7-8H2,1-2H3.
What are the key properties of 1-[(3-fluoro-4-nitrophenyl)methylamino]-4-methylpentan-2-ol?
1-[(3-fluoro-4-nitrophenyl)methylamino]-4-methylpentan-2-ol has a molecular weight of 270.30 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-nitrophenyl)methylamino]-4-methylpentan-2-ol is sourced from PubChem (CID 107152443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).