1-N-(3-fluoro-5-methoxy-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine

C13H20FN3O3 — CID 133425148

IUPAC1-N-(3-fluoro-5-methoxy-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
SMILESCOc1cc(F)c([N+](=O)[O-])c(NCC(C)(C)N(C)C)c1
InChIInChI=1S/C13H20FN3O3/c1-13(2,16(3)4)8-15-11-7-9(20-5)6-10(14)12(11)17(18)19/h6-7,15H,8H2,1-5H3
InChIKeyHMLQBCJCOCGGEJ-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.49
Rot. Bonds6

About 1-N-(3-fluoro-5-methoxy-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine

1-N-(3-fluoro-5-methoxy-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine (PubChem CID 133425148) has the molecular formula C13H20FN3O3 and a molecular weight of 285.32 g/mol. Its IUPAC name is 1-N-(3-fluoro-5-methoxy-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-(3-fluoro-5-methoxy-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
PubChem CID133425148
Molecular FormulaC13H20FN3O3
Molecular Weight285.32 g/mol
Exact Mass285.15
IUPAC Name1-N-(3-fluoro-5-methoxy-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
SMILESCOc1cc(F)c([N+](=O)[O-])c(NCC(C)(C)N(C)C)c1
InChIInChI=1S/C13H20FN3O3/c1-13(2,16(3)4)8-15-11-7-9(20-5)6-10(14)12(11)17(18)19/h6-7,15H,8H2,1-5H3
InChIKeyHMLQBCJCOCGGEJ-UHFFFAOYSA-N
XLogP2.49
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.49
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

2-fluoro-4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenol
CID 133340541
[3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]oxetan-3-yl]methanol
CID 133399183
3-fluoro-N-[2-(4-fluorophenyl)-2-methoxyethyl]-5-methoxy-2-nitroaniline
CID 133341378
4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]-N,N-dimethylquinolin-2-amine
CID 133341371
1-[4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]pyrrolidin-2-one
CID 133345460
1-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 66111840
1-(2,6-dichlorophenyl)-2-(3-fluoro-5-methoxy-2-nitroanilino)ethanol
CID 133340770
4-fluoro-3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]benzonitrile
CID 133341137
1-fluoro-3,5-dimethoxy-2-nitrobenzene
CID 71490874
2-[[2-(dimethylamino)-2-methylpropyl]amino]-4-methoxybenzonitrile
CID 81300198
2-(3-fluoro-5-methoxy-N-methyl-2-nitroanilino)ethanol
CID 133381446
1-N-(5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 62377293

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-fluoro-5-methoxy-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine?
The IUPAC name of 1-N-(3-fluoro-5-methoxy-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine (CID 133425148) is 1-N-(3-fluoro-5-methoxy-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine.
What is the SMILES notation for 1-N-(3-fluoro-5-methoxy-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine?
The canonical SMILES for 1-N-(3-fluoro-5-methoxy-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine is COc1cc(F)c([N+](=O)[O-])c(NCC(C)(C)N(C)C)c1.
What is the InChIKey of 1-N-(3-fluoro-5-methoxy-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine?
The InChIKey is HMLQBCJCOCGGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O3/c1-13(2,16(3)4)8-15-11-7-9(20-5)6-10(14)12(11)17(18)19/h6-7,15H,8H2,1-5H3.
What are the key properties of 1-N-(3-fluoro-5-methoxy-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine?
1-N-(3-fluoro-5-methoxy-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine has a molecular weight of 285.32 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-fluoro-5-methoxy-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine is sourced from PubChem (CID 133425148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).