N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-fluoro-5-methylaniline

C15H16FN3O2 — CID 103185752

IUPACN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-fluoro-5-methylaniline
SMILESCc1cc(F)cc(NCc2ncc(C)c([N+](=O)[O-])c2C)c1
InChIInChI=1S/C15H16FN3O2/c1-9-4-12(16)6-13(5-9)17-8-14-11(3)15(19(20)21)10(2)7-18-14/h4-7,17H,8H2,1-3H3
InChIKeyFXJXREOFSDIBQH-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.67
Rot. Bonds4

About N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-fluoro-5-methylaniline

N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-fluoro-5-methylaniline (PubChem CID 103185752) has the molecular formula C15H16FN3O2 and a molecular weight of 289.31 g/mol. Its IUPAC name is N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-fluoro-5-methylaniline.

Molecular Properties

Compound NameN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-fluoro-5-methylaniline
PubChem CID103185752
Molecular FormulaC15H16FN3O2
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC NameN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-fluoro-5-methylaniline
SMILESCc1cc(F)cc(NCc2ncc(C)c([N+](=O)[O-])c2C)c1
InChIInChI=1S/C15H16FN3O2/c1-9-4-12(16)6-13(5-9)17-8-14-11(3)15(19(20)21)10(2)7-18-14/h4-7,17H,8H2,1-3H3
InChIKeyFXJXREOFSDIBQH-UHFFFAOYSA-N
XLogP3.67
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.67
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

3-bromo-4-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline
CID 103185767
2-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-fluoroaniline
CID 107528234
2-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylaniline
CID 103185493
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2,6-dimethylaniline
CID 103185644
2,4-dibromo-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline
CID 103185591
2-bromo-3-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline
CID 103479048
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 103185755
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-5-fluoroaniline
CID 103186022
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-yn-2-amine
CID 103185915
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylpentan-2-amine
CID 103185579
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylbutan-1-amine
CID 103185432
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]-2,2-difluoropropan-1-ol
CID 106176389

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-fluoro-5-methylaniline?
The IUPAC name of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-fluoro-5-methylaniline (CID 103185752) is N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-fluoro-5-methylaniline.
What is the SMILES notation for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-fluoro-5-methylaniline?
The canonical SMILES for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-fluoro-5-methylaniline is Cc1cc(F)cc(NCc2ncc(C)c([N+](=O)[O-])c2C)c1.
What is the InChIKey of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-fluoro-5-methylaniline?
The InChIKey is FXJXREOFSDIBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2/c1-9-4-12(16)6-13(5-9)17-8-14-11(3)15(19(20)21)10(2)7-18-14/h4-7,17H,8H2,1-3H3.
What are the key properties of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-fluoro-5-methylaniline?
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-fluoro-5-methylaniline has a molecular weight of 289.31 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-fluoro-5-methylaniline is sourced from PubChem (CID 103185752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).