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

C16H17FN2O2 — CID 63012971

IUPACN-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylpropan-2-amine
SMILESCC(Cc1ccccc1)NCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H17FN2O2/c1-12(9-13-5-3-2-4-6-13)18-11-14-10-15(17)7-8-16(14)19(20)21/h2-8,10,12,18H,9,11H2,1H3
InChIKeyDIRGLIHVNUFJOU-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.45
Rot. Bonds6

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

N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylpropan-2-amine (PubChem CID 63012971) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylpropan-2-amine.

Molecular Properties

Compound NameN-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylpropan-2-amine
PubChem CID63012971
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC NameN-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylpropan-2-amine
SMILESCC(Cc1ccccc1)NCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H17FN2O2/c1-12(9-13-5-3-2-4-6-13)18-11-14-10-15(17)7-8-16(14)19(20)21/h2-8,10,12,18H,9,11H2,1H3
InChIKeyDIRGLIHVNUFJOU-UHFFFAOYSA-N
XLogP3.45
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.45
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

N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylmethanamine
CID 43443505
N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylpropan-1-amine
CID 62305224
N-[(4-fluoro-2-methylphenyl)methyl]-1-phenylpropan-2-amine
CID 63012959
(1S)-1-(2-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81378356
N-[(5-fluoro-2-nitrophenyl)methyl]but-3-yn-2-amine
CID 114416580
3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 104892104
N-[(5-fluoro-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 43443500
1-(5-fluoro-2-nitrophenyl)-N-methylpropan-2-amine
CID 63199917
(1R)-N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-2-ylethanamine
CID 81408094
(1S)-1-(4-chlorophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81356643
(1R)-1-(4-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81357064
N-[(5-fluoro-2-nitrophenyl)methyl]-1-(3-fluorophenyl)methanamine
CID 43443606

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylpropan-2-amine?
The IUPAC name of N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylpropan-2-amine (CID 63012971) is N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylpropan-2-amine.
What is the SMILES notation for N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylpropan-2-amine?
The canonical SMILES for N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylpropan-2-amine is CC(Cc1ccccc1)NCc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylpropan-2-amine?
The InChIKey is DIRGLIHVNUFJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-12(9-13-5-3-2-4-6-13)18-11-14-10-15(17)7-8-16(14)19(20)21/h2-8,10,12,18H,9,11H2,1H3.
What are the key properties of N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylpropan-2-amine?
N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylpropan-2-amine has a molecular weight of 288.32 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylpropan-2-amine is sourced from PubChem (CID 63012971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).