2-fluoro-4-methyl-N-[1-(3-nitrophenyl)propyl]aniline

C16H17FN2O2 — CID 43133318

IUPAC2-fluoro-4-methyl-N-[1-(3-nitrophenyl)propyl]aniline
SMILESCCC(Nc1ccc(C)cc1F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H17FN2O2/c1-3-15(12-5-4-6-13(10-12)19(20)21)18-16-8-7-11(2)9-14(16)17/h4-10,15,18H,3H2,1-2H3
InChIKeyBYIVFXLZARKMTR-UHFFFAOYSA-N
MW288.32 g/mol
LogP4.61
Rot. Bonds5

About 2-fluoro-4-methyl-N-[1-(3-nitrophenyl)propyl]aniline

2-fluoro-4-methyl-N-[1-(3-nitrophenyl)propyl]aniline (PubChem CID 43133318) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 2-fluoro-4-methyl-N-[1-(3-nitrophenyl)propyl]aniline.

Molecular Properties

Compound Name2-fluoro-4-methyl-N-[1-(3-nitrophenyl)propyl]aniline
PubChem CID43133318
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name2-fluoro-4-methyl-N-[1-(3-nitrophenyl)propyl]aniline
SMILESCCC(Nc1ccc(C)cc1F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H17FN2O2/c1-3-15(12-5-4-6-13(10-12)19(20)21)18-16-8-7-11(2)9-14(16)17/h4-10,15,18H,3H2,1-2H3
InChIKeyBYIVFXLZARKMTR-UHFFFAOYSA-N
XLogP4.61
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2,4-dimethyl-N-[1-(3-nitrophenyl)propyl]aniline
CID 43246193
N-[1-(3-bromophenyl)propyl]-2-fluoro-4-nitroaniline
CID 63454533
2,5-difluoro-N-[1-(3-nitrophenyl)propyl]aniline
CID 43246208
2-fluoro-4-methyl-N-(1-phenylpropyl)aniline
CID 43114235
4-iodo-2-methyl-N-[1-(3-nitrophenyl)propyl]aniline
CID 43717054
4-bromo-3-fluoro-N-[1-(3-nitrophenyl)propyl]aniline
CID 65437274
2-fluoro-N-[1-(furan-2-yl)propyl]-4-nitroaniline
CID 62631841
1-[1-(3-nitrophenyl)propylamino]pentan-3-ol
CID 115729189
3-methoxy-N-[1-(3-nitrophenyl)propyl]aniline
CID 43133301
2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol
CID 65315335
2-[1-(3-nitrophenyl)propylamino]propanamide
CID 43545307
2-fluoro-N-[1-(2-fluorophenyl)propyl]-4-methylaniline
CID 112676899

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methyl-N-[1-(3-nitrophenyl)propyl]aniline?
The IUPAC name of 2-fluoro-4-methyl-N-[1-(3-nitrophenyl)propyl]aniline (CID 43133318) is 2-fluoro-4-methyl-N-[1-(3-nitrophenyl)propyl]aniline.
What is the SMILES notation for 2-fluoro-4-methyl-N-[1-(3-nitrophenyl)propyl]aniline?
The canonical SMILES for 2-fluoro-4-methyl-N-[1-(3-nitrophenyl)propyl]aniline is CCC(Nc1ccc(C)cc1F)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-fluoro-4-methyl-N-[1-(3-nitrophenyl)propyl]aniline?
The InChIKey is BYIVFXLZARKMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-3-15(12-5-4-6-13(10-12)19(20)21)18-16-8-7-11(2)9-14(16)17/h4-10,15,18H,3H2,1-2H3.
What are the key properties of 2-fluoro-4-methyl-N-[1-(3-nitrophenyl)propyl]aniline?
2-fluoro-4-methyl-N-[1-(3-nitrophenyl)propyl]aniline has a molecular weight of 288.32 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-N-[1-(3-nitrophenyl)propyl]aniline is sourced from PubChem (CID 43133318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).