N-[(3-fluoro-5-nitrophenyl)methyl]-2-methoxypropan-1-amine

C11H15FN2O3 — CID 102698114

IUPACN-[(3-fluoro-5-nitrophenyl)methyl]-2-methoxypropan-1-amine
SMILESCOC(C)CNCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H15FN2O3/c1-8(17-2)6-13-7-9-3-10(12)5-11(4-9)14(15)16/h3-5,8,13H,6-7H2,1-2H3
InChIKeyVNQXTZUPEKLUSA-UHFFFAOYSA-N
MW242.25 g/mol
LogP1.86
Rot. Bonds6

About N-[(3-fluoro-5-nitrophenyl)methyl]-2-methoxypropan-1-amine

N-[(3-fluoro-5-nitrophenyl)methyl]-2-methoxypropan-1-amine (PubChem CID 102698114) has the molecular formula C11H15FN2O3 and a molecular weight of 242.25 g/mol. Its IUPAC name is N-[(3-fluoro-5-nitrophenyl)methyl]-2-methoxypropan-1-amine.

Molecular Properties

Compound NameN-[(3-fluoro-5-nitrophenyl)methyl]-2-methoxypropan-1-amine
PubChem CID102698114
Molecular FormulaC11H15FN2O3
Molecular Weight242.25 g/mol
Exact Mass242.11
IUPAC NameN-[(3-fluoro-5-nitrophenyl)methyl]-2-methoxypropan-1-amine
SMILESCOC(C)CNCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H15FN2O3/c1-8(17-2)6-13-7-9-3-10(12)5-11(4-9)14(15)16/h3-5,8,13H,6-7H2,1-2H3
InChIKeyVNQXTZUPEKLUSA-UHFFFAOYSA-N
XLogP1.86
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 51.86
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

(2R)-2-methoxy-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 124603860
N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-1-amine
CID 112646689
N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 115980254
2-[(3-fluoro-5-nitrophenyl)methoxy]-N-methylpropan-1-amine
CID 112647871
2-[(3-fluoro-5-nitrophenyl)methylamino]ethanol
CID 112646656
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylsulfanylethanamine
CID 112646763
2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol
CID 112646660
4-[(3-fluoro-5-nitrophenyl)methylamino]-1-methoxybutan-2-ol
CID 106246397
3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2-dimethylpropan-1-ol
CID 112646829
2-[(3-fluoro-5-nitrophenyl)methylamino]-N-methylacetamide
CID 112646650
N-[2-[(3-fluoro-5-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 112646667
6-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylhexanoic acid
CID 115980893

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-5-nitrophenyl)methyl]-2-methoxypropan-1-amine?
The IUPAC name of N-[(3-fluoro-5-nitrophenyl)methyl]-2-methoxypropan-1-amine (CID 102698114) is N-[(3-fluoro-5-nitrophenyl)methyl]-2-methoxypropan-1-amine.
What is the SMILES notation for N-[(3-fluoro-5-nitrophenyl)methyl]-2-methoxypropan-1-amine?
The canonical SMILES for N-[(3-fluoro-5-nitrophenyl)methyl]-2-methoxypropan-1-amine is COC(C)CNCc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-fluoro-5-nitrophenyl)methyl]-2-methoxypropan-1-amine?
The InChIKey is VNQXTZUPEKLUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O3/c1-8(17-2)6-13-7-9-3-10(12)5-11(4-9)14(15)16/h3-5,8,13H,6-7H2,1-2H3.
What are the key properties of N-[(3-fluoro-5-nitrophenyl)methyl]-2-methoxypropan-1-amine?
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methoxypropan-1-amine has a molecular weight of 242.25 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-5-nitrophenyl)methyl]-2-methoxypropan-1-amine is sourced from PubChem (CID 102698114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).