N-[3-fluoro-2-(2-methylbutyl)-6-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine

C16H26FN3O2 — CID 162023165

IUPACN-[3-fluoro-2-(2-methylbutyl)-6-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCCC(C)Cc1c(F)ccc([N+](=O)[O-])c1NCCCN(C)C
InChIInChI=1S/C16H26FN3O2/c1-5-12(2)11-13-14(17)7-8-15(20(21)22)16(13)18-9-6-10-19(3)4/h7-8,12,18H,5-6,9-11H2,1-4H3
InChIKeyHKGWCFBJQYLGCE-UHFFFAOYSA-N
MW311.40 g/mol
LogP3.69
Rot. Bonds9

About N-[3-fluoro-2-(2-methylbutyl)-6-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine

N-[3-fluoro-2-(2-methylbutyl)-6-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 162023165) has the molecular formula C16H26FN3O2 and a molecular weight of 311.40 g/mol. Its IUPAC name is N-[3-fluoro-2-(2-methylbutyl)-6-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[3-fluoro-2-(2-methylbutyl)-6-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID162023165
Molecular FormulaC16H26FN3O2
Molecular Weight311.40 g/mol
Exact Mass311.20
IUPAC NameN-[3-fluoro-2-(2-methylbutyl)-6-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCCC(C)Cc1c(F)ccc([N+](=O)[O-])c1NCCCN(C)C
InChIInChI=1S/C16H26FN3O2/c1-5-12(2)11-13-14(17)7-8-15(20(21)22)16(13)18-9-6-10-19(3)4/h7-8,12,18H,5-6,9-11H2,1-4H3
InChIKeyHKGWCFBJQYLGCE-UHFFFAOYSA-N
XLogP3.69
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-2-(2-methylbutyl)-6-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[3-fluoro-2-(2-methylbutyl)-6-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine (CID 162023165) is N-[3-fluoro-2-(2-methylbutyl)-6-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[3-fluoro-2-(2-methylbutyl)-6-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[3-fluoro-2-(2-methylbutyl)-6-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine is CCC(C)Cc1c(F)ccc([N+](=O)[O-])c1NCCCN(C)C.
What is the InChIKey of N-[3-fluoro-2-(2-methylbutyl)-6-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is HKGWCFBJQYLGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3O2/c1-5-12(2)11-13-14(17)7-8-15(20(21)22)16(13)18-9-6-10-19(3)4/h7-8,12,18H,5-6,9-11H2,1-4H3.
What are the key properties of N-[3-fluoro-2-(2-methylbutyl)-6-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine?
N-[3-fluoro-2-(2-methylbutyl)-6-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 311.40 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-2-(2-methylbutyl)-6-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 162023165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).