N'-[(5-fluoro-2-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine

C11H16FN3O2 — CID 81493923

IUPACN'-[(5-fluoro-2-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine
SMILESCN(CCCN)Cc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H16FN3O2/c1-14(6-2-5-13)8-9-7-10(12)3-4-11(9)15(16)17/h3-4,7H,2,5-6,8,13H2,1H3
InChIKeyYBTJKOJELHIASI-UHFFFAOYSA-N
MW241.27 g/mol
LogP1.51
Rot. Bonds6

About N'-[(5-fluoro-2-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine

N'-[(5-fluoro-2-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine (PubChem CID 81493923) has the molecular formula C11H16FN3O2 and a molecular weight of 241.27 g/mol. Its IUPAC name is N'-[(5-fluoro-2-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(5-fluoro-2-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine
PubChem CID81493923
Molecular FormulaC11H16FN3O2
Molecular Weight241.27 g/mol
Exact Mass241.12
IUPAC NameN'-[(5-fluoro-2-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine
SMILESCN(CCCN)Cc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H16FN3O2/c1-14(6-2-5-13)8-9-7-10(12)3-4-11(9)15(16)17/h3-4,7H,2,5-6,8,13H2,1H3
InChIKeyYBTJKOJELHIASI-UHFFFAOYSA-N
XLogP1.51
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 51.51
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-(5-fluoro-2-nitrophenyl)propan-1-amine
CID 43445800
methyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate
CID 62011525
N'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 79580674
N'-[(5-fluoro-2-nitrophenyl)methyl]propane-1,3-diamine
CID 62275208
3-[(5-fluoro-2-nitrophenyl)methoxy]propan-1-amine
CID 62344042
N'-[(3-fluoro-5-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 112648596
N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylpropane-1,3-diamine
CID 115318812
5-amino-2-[(5-fluoro-2-nitrophenyl)methyl]pentanoic acid
CID 104681163
N'-methyl-N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine
CID 62682395
N-[(5-fluoro-2-nitrophenyl)methyl]-N,2-dimethylcyclohexan-1-amine
CID 112841310
N'-methyl-N'-[(2,4,5-trifluorophenyl)methyl]propane-1,3-diamine
CID 104869635
N'-(2,3-difluoro-6-nitrophenyl)-N'-methylpropane-1,3-diamine
CID 113285828

Frequently Asked Questions

What is the IUPAC name of N'-[(5-fluoro-2-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine?
The IUPAC name of N'-[(5-fluoro-2-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine (CID 81493923) is N'-[(5-fluoro-2-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[(5-fluoro-2-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine?
The canonical SMILES for N'-[(5-fluoro-2-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine is CN(CCCN)Cc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N'-[(5-fluoro-2-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine?
The InChIKey is YBTJKOJELHIASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3O2/c1-14(6-2-5-13)8-9-7-10(12)3-4-11(9)15(16)17/h3-4,7H,2,5-6,8,13H2,1H3.
What are the key properties of N'-[(5-fluoro-2-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine?
N'-[(5-fluoro-2-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine has a molecular weight of 241.27 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-fluoro-2-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 81493923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).