3-[(5-fluoro-2-nitrophenyl)methoxy]propan-1-amine

C10H13FN2O3 — CID 62344042

IUPAC3-[(5-fluoro-2-nitrophenyl)methoxy]propan-1-amine
SMILESNCCCOCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13FN2O3/c11-9-2-3-10(13(14)15)8(6-9)7-16-5-1-4-12/h2-3,6H,1,4-5,7,12H2
InChIKeyPAVWRUBZEIQPOF-UHFFFAOYSA-N
MW228.22 g/mol
LogP1.60
Rot. Bonds6

About 3-[(5-fluoro-2-nitrophenyl)methoxy]propan-1-amine

3-[(5-fluoro-2-nitrophenyl)methoxy]propan-1-amine (PubChem CID 62344042) has the molecular formula C10H13FN2O3 and a molecular weight of 228.22 g/mol. Its IUPAC name is 3-[(5-fluoro-2-nitrophenyl)methoxy]propan-1-amine.

Molecular Properties

Compound Name3-[(5-fluoro-2-nitrophenyl)methoxy]propan-1-amine
PubChem CID62344042
Molecular FormulaC10H13FN2O3
Molecular Weight228.22 g/mol
Exact Mass228.09
IUPAC Name3-[(5-fluoro-2-nitrophenyl)methoxy]propan-1-amine
SMILESNCCCOCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13FN2O3/c11-9-2-3-10(13(14)15)8(6-9)7-16-5-1-4-12/h2-3,6H,1,4-5,7,12H2
InChIKeyPAVWRUBZEIQPOF-UHFFFAOYSA-N
XLogP1.60
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(5-fluoro-2-nitrophenyl)propan-1-amine
CID 43445800
3-[(4-chloro-2-nitrophenyl)methoxy]propan-1-amine
CID 62344232
N'-[(5-fluoro-2-nitrophenyl)methyl]propane-1,3-diamine
CID 62275208
N'-[(5-fluoro-2-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 81493923
2-[2-[(5-fluoro-2-nitrophenyl)methoxy]phenyl]ethanamine
CID 60905408
N-[(2,5-difluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 63796050
4-[(5-fluoro-2-nitrophenyl)methoxy]phenol
CID 43443691
2-[[2-(chloromethyl)phenoxy]methyl]-4-fluoro-1-nitrobenzene
CID 43443680
5-amino-2-[(5-fluoro-2-nitrophenyl)methyl]pentanoic acid
CID 104681163
(5-fluoro-2-nitrophenyl)methyl 2-aminobutanoate
CID 174467122
2-(3-chloropropyl)-4-fluoro-1-nitrobenzene
CID 118818885
1-(bromomethyl)-3-fluoro-2-[(5-fluoro-2-nitrophenyl)methoxy]benzene
CID 115956803

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-nitrophenyl)methoxy]propan-1-amine?
The IUPAC name of 3-[(5-fluoro-2-nitrophenyl)methoxy]propan-1-amine (CID 62344042) is 3-[(5-fluoro-2-nitrophenyl)methoxy]propan-1-amine.
What is the SMILES notation for 3-[(5-fluoro-2-nitrophenyl)methoxy]propan-1-amine?
The canonical SMILES for 3-[(5-fluoro-2-nitrophenyl)methoxy]propan-1-amine is NCCCOCc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(5-fluoro-2-nitrophenyl)methoxy]propan-1-amine?
The InChIKey is PAVWRUBZEIQPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O3/c11-9-2-3-10(13(14)15)8(6-9)7-16-5-1-4-12/h2-3,6H,1,4-5,7,12H2.
What are the key properties of 3-[(5-fluoro-2-nitrophenyl)methoxy]propan-1-amine?
3-[(5-fluoro-2-nitrophenyl)methoxy]propan-1-amine has a molecular weight of 228.22 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-nitrophenyl)methoxy]propan-1-amine is sourced from PubChem (CID 62344042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).