4-N-(2-fluoro-6-nitrophenyl)-5-methoxypentane-1,4-diamine

C12H18FN3O3 — CID 103390453

IUPAC4-N-(2-fluoro-6-nitrophenyl)-5-methoxypentane-1,4-diamine
SMILESCOCC(CCCN)Nc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H18FN3O3/c1-19-8-9(4-3-7-14)15-12-10(13)5-2-6-11(12)16(17)18/h2,5-6,9,15H,3-4,7-8,14H2,1H3
InChIKeyLLIRPIDAELPSLH-UHFFFAOYSA-N
MW271.29 g/mol
LogP1.90
Rot. Bonds8

About 4-N-(2-fluoro-6-nitrophenyl)-5-methoxypentane-1,4-diamine

4-N-(2-fluoro-6-nitrophenyl)-5-methoxypentane-1,4-diamine (PubChem CID 103390453) has the molecular formula C12H18FN3O3 and a molecular weight of 271.29 g/mol. Its IUPAC name is 4-N-(2-fluoro-6-nitrophenyl)-5-methoxypentane-1,4-diamine.

Molecular Properties

Compound Name4-N-(2-fluoro-6-nitrophenyl)-5-methoxypentane-1,4-diamine
PubChem CID103390453
Molecular FormulaC12H18FN3O3
Molecular Weight271.29 g/mol
Exact Mass271.13
IUPAC Name4-N-(2-fluoro-6-nitrophenyl)-5-methoxypentane-1,4-diamine
SMILESCOCC(CCCN)Nc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H18FN3O3/c1-19-8-9(4-3-7-14)15-12-10(13)5-2-6-11(12)16(17)18/h2,5-6,9,15H,3-4,7-8,14H2,1H3
InChIKeyLLIRPIDAELPSLH-UHFFFAOYSA-N
XLogP1.90
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 51.90
H-Bond Donors ≤ 52
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 4-N-(2-fluoro-6-nitrophenyl)-5-methoxypentane-1,4-diamine 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

2-fluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline
CID 81310423
5-methoxy-4-N-(2-methyl-3-nitrophenyl)pentane-1,4-diamine
CID 103388500
4-N-(3-fluoro-5-nitrophenyl)-5-methoxypentane-1,4-diamine
CID 107334413
4-N-(4-fluorophenyl)-5-methoxypentane-1,4-diamine
CID 103387248
4-N-(4-bromo-2,6-difluorophenyl)-5-methoxypentane-1,4-diamine
CID 103390195
2,4-difluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline
CID 81310950
N-[1-(2,6-difluorophenyl)ethyl]-2-fluoro-6-nitroaniline
CID 81306465
3-amino-N-(2-fluoro-6-nitrophenyl)-2-methoxypropanamide
CID 106113239
4-amino-N-(2-fluoro-6-nitrophenyl)-2-methylbutanamide
CID 81310021
(2-fluoro-6-nitrophenyl)hydrazine
CID 81310893
5-amino-N-(2-fluoro-6-nitrophenyl)pentanamide
CID 81310195
5-methoxy-4-N-(3-methylsulfanylphenyl)pentane-1,4-diamine
CID 103387005

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-fluoro-6-nitrophenyl)-5-methoxypentane-1,4-diamine?
The IUPAC name of 4-N-(2-fluoro-6-nitrophenyl)-5-methoxypentane-1,4-diamine (CID 103390453) is 4-N-(2-fluoro-6-nitrophenyl)-5-methoxypentane-1,4-diamine.
What is the SMILES notation for 4-N-(2-fluoro-6-nitrophenyl)-5-methoxypentane-1,4-diamine?
The canonical SMILES for 4-N-(2-fluoro-6-nitrophenyl)-5-methoxypentane-1,4-diamine is COCC(CCCN)Nc1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of 4-N-(2-fluoro-6-nitrophenyl)-5-methoxypentane-1,4-diamine?
The InChIKey is LLIRPIDAELPSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O3/c1-19-8-9(4-3-7-14)15-12-10(13)5-2-6-11(12)16(17)18/h2,5-6,9,15H,3-4,7-8,14H2,1H3.
What are the key properties of 4-N-(2-fluoro-6-nitrophenyl)-5-methoxypentane-1,4-diamine?
4-N-(2-fluoro-6-nitrophenyl)-5-methoxypentane-1,4-diamine has a molecular weight of 271.29 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-fluoro-6-nitrophenyl)-5-methoxypentane-1,4-diamine is sourced from PubChem (CID 103390453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).