N-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylazepan-4-amine

C14H20FN3O3 — CID 107260569

IUPACN-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylazepan-4-amine
SMILESCOc1cc(N(C)C2CCCNCC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20FN3O3/c1-17(10-4-3-6-16-7-5-10)12-9-14(21-2)13(18(19)20)8-11(12)15/h8-10,16H,3-7H2,1-2H3
InChIKeyXGUAZMOCRSNNCK-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.32
Rot. Bonds4

About N-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylazepan-4-amine

N-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylazepan-4-amine (PubChem CID 107260569) has the molecular formula C14H20FN3O3 and a molecular weight of 297.33 g/mol. Its IUPAC name is N-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylazepan-4-amine.

Molecular Properties

Compound NameN-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylazepan-4-amine
PubChem CID107260569
Molecular FormulaC14H20FN3O3
Molecular Weight297.33 g/mol
Exact Mass297.15
IUPAC NameN-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylazepan-4-amine
SMILESCOc1cc(N(C)C2CCCNCC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20FN3O3/c1-17(10-4-3-6-16-7-5-10)12-9-14(21-2)13(18(19)20)8-11(12)15/h8-10,16H,3-7H2,1-2H3
InChIKeyXGUAZMOCRSNNCK-UHFFFAOYSA-N
XLogP2.32
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 107260460
N-ethyl-N-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-3-amine
CID 107260461
4-N-(4-fluoro-5-methoxy-2-nitrophenyl)-4-N-methylcyclohexane-1,4-diamine
CID 79112550
N-methyl-N-(2-methyl-4-nitrophenyl)azepan-4-amine
CID 107173916
3-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]piperidine
CID 107260647
N-[2-(difluoromethyl)-4-nitrophenyl]-N-methylazepan-4-amine
CID 107174295
N-methyl-N-(2-nitrophenyl)piperidin-4-amine
CID 171544363
methyl 2-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)acetate
CID 107260625
N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4,5-dimethoxy-2-nitrobenzamide
CID 52654283
N-[(4-methoxy-3-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119912831
4-(4-fluoro-5-methyl-2-nitrophenoxy)piperidine
CID 103594346
2-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]pyrrolidine
CID 107260637

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylazepan-4-amine?
The IUPAC name of N-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylazepan-4-amine (CID 107260569) is N-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylazepan-4-amine.
What is the SMILES notation for N-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylazepan-4-amine?
The canonical SMILES for N-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylazepan-4-amine is COc1cc(N(C)C2CCCNCC2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylazepan-4-amine?
The InChIKey is XGUAZMOCRSNNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O3/c1-17(10-4-3-6-16-7-5-10)12-9-14(21-2)13(18(19)20)8-11(12)15/h8-10,16H,3-7H2,1-2H3.
What are the key properties of N-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylazepan-4-amine?
N-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylazepan-4-amine has a molecular weight of 297.33 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylazepan-4-amine is sourced from PubChem (CID 107260569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).