3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylpentan-1-ol

C13H19FN2O3 — CID 104892104

IUPAC3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylpentan-1-ol
SMILESCC(C)C(CCO)NCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19FN2O3/c1-9(2)12(5-6-17)15-8-10-7-11(14)3-4-13(10)16(18)19/h3-4,7,9,12,15,17H,5-6,8H2,1-2H3
InChIKeyCAEBFGXPKUUCMX-UHFFFAOYSA-N
MW270.30 g/mol
LogP2.23
Rot. Bonds7

About 3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylpentan-1-ol

3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylpentan-1-ol (PubChem CID 104892104) has the molecular formula C13H19FN2O3 and a molecular weight of 270.30 g/mol. Its IUPAC name is 3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylpentan-1-ol
PubChem CID104892104
Molecular FormulaC13H19FN2O3
Molecular Weight270.30 g/mol
Exact Mass270.14
IUPAC Name3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylpentan-1-ol
SMILESCC(C)C(CCO)NCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19FN2O3/c1-9(2)12(5-6-17)15-8-10-7-11(14)3-4-13(10)16(18)19/h3-4,7,9,12,15,17H,5-6,8H2,1-2H3
InChIKeyCAEBFGXPKUUCMX-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

3-[(4-bromo-2-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 106348727
N-[(5-fluoro-2-nitrophenyl)methyl]but-3-yn-2-amine
CID 114416580
N-[(5-fluoro-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 43443500
2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol
CID 114156051
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
(1S)-1-(4-chlorophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81356643
N-[(5-fluoro-2-nitrophenyl)methyl]hex-1-yn-3-amine
CID 106229685
N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylpropan-2-amine
CID 63012971
(1R)-1-(4-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81357064
3-[(4-methoxy-3-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 103700869
(1R)-N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-2-ylethanamine
CID 81408094
N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylpropan-1-amine
CID 62305224

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylpentan-1-ol?
The IUPAC name of 3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylpentan-1-ol (CID 104892104) is 3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylpentan-1-ol.
What is the SMILES notation for 3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylpentan-1-ol?
The canonical SMILES for 3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylpentan-1-ol is CC(C)C(CCO)NCc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylpentan-1-ol?
The InChIKey is CAEBFGXPKUUCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3/c1-9(2)12(5-6-17)15-8-10-7-11(14)3-4-13(10)16(18)19/h3-4,7,9,12,15,17H,5-6,8H2,1-2H3.
What are the key properties of 3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylpentan-1-ol?
3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylpentan-1-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 3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylpentan-1-ol is sourced from PubChem (CID 104892104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).