3-[(4-fluoro-5-methyl-2-nitrophenoxy)methyl]pentan-3-amine

C13H19FN2O3 — CID 103594366

IUPAC3-[(4-fluoro-5-methyl-2-nitrophenoxy)methyl]pentan-3-amine
SMILESCCC(N)(CC)COc1cc(C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19FN2O3/c1-4-13(15,5-2)8-19-12-6-9(3)10(14)7-11(12)16(17)18/h6-7H,4-5,8,15H2,1-3H3
InChIKeyWLJLWLGALFHRKQ-UHFFFAOYSA-N
MW270.30 g/mol
LogP2.94
Rot. Bonds6

About 3-[(4-fluoro-5-methyl-2-nitrophenoxy)methyl]pentan-3-amine

3-[(4-fluoro-5-methyl-2-nitrophenoxy)methyl]pentan-3-amine (PubChem CID 103594366) has the molecular formula C13H19FN2O3 and a molecular weight of 270.30 g/mol. Its IUPAC name is 3-[(4-fluoro-5-methyl-2-nitrophenoxy)methyl]pentan-3-amine.

Molecular Properties

Compound Name3-[(4-fluoro-5-methyl-2-nitrophenoxy)methyl]pentan-3-amine
PubChem CID103594366
Molecular FormulaC13H19FN2O3
Molecular Weight270.30 g/mol
Exact Mass270.14
IUPAC Name3-[(4-fluoro-5-methyl-2-nitrophenoxy)methyl]pentan-3-amine
SMILESCCC(N)(CC)COc1cc(C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19FN2O3/c1-4-13(15,5-2)8-19-12-6-9(3)10(14)7-11(12)16(17)18/h6-7H,4-5,8,15H2,1-3H3
InChIKeyWLJLWLGALFHRKQ-UHFFFAOYSA-N
XLogP2.94
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 52.94
H-Bond Donors ≤ 51
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-fluoro-5-methoxy-2-nitrophenoxy)methyl]pentan-3-amine
CID 64573421
3-[(4-methyl-2-nitrophenoxy)methyl]pentan-3-amine
CID 64571696
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662
O-(4-fluoro-5-methyl-2-nitrophenyl)hydroxylamine;hydrochloride
CID 162421806
2-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropanenitrile
CID 114417788
2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 43342373
3-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 114418194
4-(2-amino-2-ethylbutoxy)-N-methyl-3-nitrobenzamide
CID 82993103
2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid
CID 114416258
2-ethyl-2-N-(4-fluoro-5-methyl-2-nitrophenyl)butane-1,2-diamine
CID 103594177
ethyl 2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]prop-2-enoate
CID 114416265
3-(4-fluoro-5-methyl-2-nitrophenoxy)aniline
CID 103594291

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-5-methyl-2-nitrophenoxy)methyl]pentan-3-amine?
The IUPAC name of 3-[(4-fluoro-5-methyl-2-nitrophenoxy)methyl]pentan-3-amine (CID 103594366) is 3-[(4-fluoro-5-methyl-2-nitrophenoxy)methyl]pentan-3-amine.
What is the SMILES notation for 3-[(4-fluoro-5-methyl-2-nitrophenoxy)methyl]pentan-3-amine?
The canonical SMILES for 3-[(4-fluoro-5-methyl-2-nitrophenoxy)methyl]pentan-3-amine is CCC(N)(CC)COc1cc(C)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-fluoro-5-methyl-2-nitrophenoxy)methyl]pentan-3-amine?
The InChIKey is WLJLWLGALFHRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3/c1-4-13(15,5-2)8-19-12-6-9(3)10(14)7-11(12)16(17)18/h6-7H,4-5,8,15H2,1-3H3.
What are the key properties of 3-[(4-fluoro-5-methyl-2-nitrophenoxy)methyl]pentan-3-amine?
3-[(4-fluoro-5-methyl-2-nitrophenoxy)methyl]pentan-3-amine has a molecular weight of 270.30 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-5-methyl-2-nitrophenoxy)methyl]pentan-3-amine is sourced from PubChem (CID 103594366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).