1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine

C15H19FN2O2 — CID 115980466

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1cc(F)cc(CNCC2CC3CCC2C3)c1
InChIInChI=1S/C15H19FN2O2/c16-14-5-11(6-15(7-14)18(19)20)8-17-9-13-4-10-1-2-12(13)3-10/h5-7,10,12-13,17H,1-4,8-9H2
InChIKeyPXGSXKLXOAFIKC-UHFFFAOYSA-N
MW278.33 g/mol
LogP3.26
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine

1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine (PubChem CID 115980466) has the molecular formula C15H19FN2O2 and a molecular weight of 278.33 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine
PubChem CID115980466
Molecular FormulaC15H19FN2O2
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1cc(F)cc(CNCC2CC3CCC2C3)c1
InChIInChI=1S/C15H19FN2O2/c16-14-5-11(6-15(7-14)18(19)20)8-17-9-13-4-10-1-2-12(13)3-10/h5-7,10,12-13,17H,1-4,8-9H2
InChIKeyPXGSXKLXOAFIKC-UHFFFAOYSA-N
XLogP3.26
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 53.26
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-[[(3-fluoro-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 115980488
N-[(3-fluoro-5-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 115980411
1-(1-ethylpiperidin-4-yl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine
CID 115980412
2-[(3-fluoro-5-nitrophenyl)methylamino]ethanol
CID 112646656
1-(2-bicyclo[2.2.1]heptanyl)-N-[(5-chloro-2-nitrophenyl)methyl]methanamine
CID 78998768
1-(2-bicyclo[2.2.1]heptanyl)-N-[(2,5-difluorophenyl)methyl]methanamine
CID 62733927
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylsulfanylethanamine
CID 112646763
1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]methanamine
CID 62734103
3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2-dimethylpropan-1-ol
CID 112646829
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylcyclopentan-1-amine
CID 112646753
N-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-4-nitrobenzenesulfonamide
CID 7064921
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-nitrobenzenesulfonamide
CID 4003655

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine (CID 115980466) is 1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine is O=[N+]([O-])c1cc(F)cc(CNCC2CC3CCC2C3)c1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine?
The InChIKey is PXGSXKLXOAFIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O2/c16-14-5-11(6-15(7-14)18(19)20)8-17-9-13-4-10-1-2-12(13)3-10/h5-7,10,12-13,17H,1-4,8-9H2.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine?
1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine has a molecular weight of 278.33 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine is sourced from PubChem (CID 115980466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).