[1-(2-fluoro-5-methoxy-4-nitrophenyl)-5-methylpyrrolidin-3-yl]methanamine

C13H18FN3O3 — CID 107260534

IUPAC[1-(2-fluoro-5-methoxy-4-nitrophenyl)-5-methylpyrrolidin-3-yl]methanamine
SMILESCOc1cc(N2CC(CN)CC2C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18FN3O3/c1-8-3-9(6-15)7-16(8)11-5-13(20-2)12(17(18)19)4-10(11)14/h4-5,8-9H,3,6-7,15H2,1-2H3
InChIKeyRRSXVYVZVJLTGQ-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.92
Rot. Bonds4

About [1-(2-fluoro-5-methoxy-4-nitrophenyl)-5-methylpyrrolidin-3-yl]methanamine

[1-(2-fluoro-5-methoxy-4-nitrophenyl)-5-methylpyrrolidin-3-yl]methanamine (PubChem CID 107260534) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is [1-(2-fluoro-5-methoxy-4-nitrophenyl)-5-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-(2-fluoro-5-methoxy-4-nitrophenyl)-5-methylpyrrolidin-3-yl]methanamine
PubChem CID107260534
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name[1-(2-fluoro-5-methoxy-4-nitrophenyl)-5-methylpyrrolidin-3-yl]methanamine
SMILESCOc1cc(N2CC(CN)CC2C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18FN3O3/c1-8-3-9(6-15)7-16(8)11-5-13(20-2)12(17(18)19)4-10(11)14/h4-5,8-9H,3,6-7,15H2,1-2H3
InChIKeyRRSXVYVZVJLTGQ-UHFFFAOYSA-N
XLogP1.92
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.92
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'}

Analyze [1-(2-fluoro-5-methoxy-4-nitrophenyl)-5-methylpyrrolidin-3-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(2-fluoro-5-methoxy-4-nitrophenyl)-6-methylpiperidin-3-yl]methanamine
CID 107260481
[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-yl]methanamine
CID 107260440
1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-4-amine
CID 107260420
(3R)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-amine
CID 107260557
2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanamine
CID 107260476
[1-[(4-methoxy-3-nitrophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine
CID 115486193
1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-methylpiperidin-4-amine
CID 107260510
5-(2-fluoro-5-methoxy-4-nitrophenyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 107260502
4-(2-fluoro-5-methoxy-4-nitrophenyl)-2-methyl-1,4-thiazinane 1,1-dioxide
CID 133474527
1-(4-fluoro-5-methoxy-2-nitrophenyl)-2,5-dimethylpiperazine
CID 64983519
1-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 107260518
1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanamine
CID 107260457

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoro-5-methoxy-4-nitrophenyl)-5-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [1-(2-fluoro-5-methoxy-4-nitrophenyl)-5-methylpyrrolidin-3-yl]methanamine (CID 107260534) is [1-(2-fluoro-5-methoxy-4-nitrophenyl)-5-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-(2-fluoro-5-methoxy-4-nitrophenyl)-5-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-(2-fluoro-5-methoxy-4-nitrophenyl)-5-methylpyrrolidin-3-yl]methanamine is COc1cc(N2CC(CN)CC2C)c(F)cc1[N+](=O)[O-].
What is the InChIKey of [1-(2-fluoro-5-methoxy-4-nitrophenyl)-5-methylpyrrolidin-3-yl]methanamine?
The InChIKey is RRSXVYVZVJLTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-8-3-9(6-15)7-16(8)11-5-13(20-2)12(17(18)19)4-10(11)14/h4-5,8-9H,3,6-7,15H2,1-2H3.
What are the key properties of [1-(2-fluoro-5-methoxy-4-nitrophenyl)-5-methylpyrrolidin-3-yl]methanamine?
[1-(2-fluoro-5-methoxy-4-nitrophenyl)-5-methylpyrrolidin-3-yl]methanamine has a molecular weight of 283.30 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoro-5-methoxy-4-nitrophenyl)-5-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 107260534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).