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

C13H19FN2O4 — CID 64573421

IUPAC3-[(4-fluoro-5-methoxy-2-nitrophenoxy)methyl]pentan-3-amine
SMILESCCC(N)(CC)COc1cc(OC)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19FN2O4/c1-4-13(15,5-2)8-20-12-7-11(19-3)9(14)6-10(12)16(17)18/h6-7H,4-5,8,15H2,1-3H3
InChIKeyUPRACNGNYMGBRX-UHFFFAOYSA-N
MW286.30 g/mol
LogP2.64
Rot. Bonds7

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

3-[(4-fluoro-5-methoxy-2-nitrophenoxy)methyl]pentan-3-amine (PubChem CID 64573421) has the molecular formula C13H19FN2O4 and a molecular weight of 286.30 g/mol. Its IUPAC name is 3-[(4-fluoro-5-methoxy-2-nitrophenoxy)methyl]pentan-3-amine.

Molecular Properties

Compound Name3-[(4-fluoro-5-methoxy-2-nitrophenoxy)methyl]pentan-3-amine
PubChem CID64573421
Molecular FormulaC13H19FN2O4
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name3-[(4-fluoro-5-methoxy-2-nitrophenoxy)methyl]pentan-3-amine
SMILESCCC(N)(CC)COc1cc(OC)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19FN2O4/c1-4-13(15,5-2)8-20-12-7-11(19-3)9(14)6-10(12)16(17)18/h6-7H,4-5,8,15H2,1-3H3
InChIKeyUPRACNGNYMGBRX-UHFFFAOYSA-N
XLogP2.64
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-2-nitrophenoxy)methyl]pentan-3-amine
CID 103594366
2-(4-fluoro-5-methoxy-2-nitrophenoxy)ethanamine
CID 63598346
3-[(4-methyl-2-nitrophenoxy)methyl]pentan-3-amine
CID 64571696
2-(2-fluoro-5-methoxy-4-nitrophenoxy)acetic acid
CID 107260614
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662
4-(2-amino-2-ethylbutoxy)-N-methyl-3-nitrobenzamide
CID 82993103
1-(4-methoxy-2-nitrophenoxy)-2-methylbutan-2-amine
CID 64574065
1-fluoro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene
CID 122235323
1-(3-chloropropylsulfonyl)-4-fluoro-5-methoxy-2-nitrobenzene
CID 66127657
3-(4-fluoro-5-methoxy-2-nitrophenoxy)azetidine
CID 63599233
2-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]pyrrolidine
CID 107260637
1-ethenyl-2-fluoro-5-methoxy-4-nitrobenzene
CID 59452963

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-5-methoxy-2-nitrophenoxy)methyl]pentan-3-amine?
The IUPAC name of 3-[(4-fluoro-5-methoxy-2-nitrophenoxy)methyl]pentan-3-amine (CID 64573421) is 3-[(4-fluoro-5-methoxy-2-nitrophenoxy)methyl]pentan-3-amine.
What is the SMILES notation for 3-[(4-fluoro-5-methoxy-2-nitrophenoxy)methyl]pentan-3-amine?
The canonical SMILES for 3-[(4-fluoro-5-methoxy-2-nitrophenoxy)methyl]pentan-3-amine is CCC(N)(CC)COc1cc(OC)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-fluoro-5-methoxy-2-nitrophenoxy)methyl]pentan-3-amine?
The InChIKey is UPRACNGNYMGBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4/c1-4-13(15,5-2)8-20-12-7-11(19-3)9(14)6-10(12)16(17)18/h6-7H,4-5,8,15H2,1-3H3.
What are the key properties of 3-[(4-fluoro-5-methoxy-2-nitrophenoxy)methyl]pentan-3-amine?
3-[(4-fluoro-5-methoxy-2-nitrophenoxy)methyl]pentan-3-amine has a molecular weight of 286.30 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-5-methoxy-2-nitrophenoxy)methyl]pentan-3-amine is sourced from PubChem (CID 64573421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).