3-[(2-fluoro-3-nitrophenyl)methoxymethyl]pentan-3-amine

C13H19FN2O3 — CID 107349963

IUPAC3-[(2-fluoro-3-nitrophenyl)methoxymethyl]pentan-3-amine
SMILESCCC(N)(CC)COCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H19FN2O3/c1-3-13(15,4-2)9-19-8-10-6-5-7-11(12(10)14)16(17)18/h5-7H,3-4,8-9,15H2,1-2H3
InChIKeyDJQJUKWJDWYXRS-UHFFFAOYSA-N
MW270.30 g/mol
LogP2.77
Rot. Bonds7

About 3-[(2-fluoro-3-nitrophenyl)methoxymethyl]pentan-3-amine

3-[(2-fluoro-3-nitrophenyl)methoxymethyl]pentan-3-amine (PubChem CID 107349963) has the molecular formula C13H19FN2O3 and a molecular weight of 270.30 g/mol. Its IUPAC name is 3-[(2-fluoro-3-nitrophenyl)methoxymethyl]pentan-3-amine.

Molecular Properties

Compound Name3-[(2-fluoro-3-nitrophenyl)methoxymethyl]pentan-3-amine
PubChem CID107349963
Molecular FormulaC13H19FN2O3
Molecular Weight270.30 g/mol
Exact Mass270.14
IUPAC Name3-[(2-fluoro-3-nitrophenyl)methoxymethyl]pentan-3-amine
SMILESCCC(N)(CC)COCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H19FN2O3/c1-3-13(15,4-2)9-19-8-10-6-5-7-11(12(10)14)16(17)18/h5-7H,3-4,8-9,15H2,1-2H3
InChIKeyDJQJUKWJDWYXRS-UHFFFAOYSA-N
XLogP2.77
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 52.77
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

2-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-3-nitrobenzene
CID 107348769
2-methyl-1-[(2-nitrophenyl)methoxy]butan-2-amine
CID 64572741
1-(but-3-enoxymethyl)-2-fluoro-3-nitrobenzene
CID 107348688
2-[2-[(2-fluoro-3-nitrophenyl)methoxy]ethyl]thiophene
CID 107348714
1-[(3-chlorophenyl)methoxymethyl]-2-fluoro-3-nitrobenzene
CID 107348744
1-[(4-chloro-2-nitrophenyl)methoxy]-2-methylbutan-2-amine
CID 64574031
N-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 70295850
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
CID 159928766
CID 159928766
N-methyl-2-nitro-6-(2,2,2-trifluoroethoxymethyl)aniline
CID 107352087
2-fluoro-1-[(3-methylphenoxy)methyl]-3-nitrobenzene
CID 107348619
2-fluoro-1-[(4-methylsulfanylphenoxy)methyl]-3-nitrobenzene
CID 107348730

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-3-nitrophenyl)methoxymethyl]pentan-3-amine?
The IUPAC name of 3-[(2-fluoro-3-nitrophenyl)methoxymethyl]pentan-3-amine (CID 107349963) is 3-[(2-fluoro-3-nitrophenyl)methoxymethyl]pentan-3-amine.
What is the SMILES notation for 3-[(2-fluoro-3-nitrophenyl)methoxymethyl]pentan-3-amine?
The canonical SMILES for 3-[(2-fluoro-3-nitrophenyl)methoxymethyl]pentan-3-amine is CCC(N)(CC)COCc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of 3-[(2-fluoro-3-nitrophenyl)methoxymethyl]pentan-3-amine?
The InChIKey is DJQJUKWJDWYXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3/c1-3-13(15,4-2)9-19-8-10-6-5-7-11(12(10)14)16(17)18/h5-7H,3-4,8-9,15H2,1-2H3.
What are the key properties of 3-[(2-fluoro-3-nitrophenyl)methoxymethyl]pentan-3-amine?
3-[(2-fluoro-3-nitrophenyl)methoxymethyl]pentan-3-amine has a molecular weight of 270.30 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-3-nitrophenyl)methoxymethyl]pentan-3-amine is sourced from PubChem (CID 107349963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).