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

C11H16FN3O2 — CID 112648596

IUPACN'-[(3-fluoro-5-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine
SMILESCN(CCCN)Cc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H16FN3O2/c1-14(4-2-3-13)8-9-5-10(12)7-11(6-9)15(16)17/h5-7H,2-4,8,13H2,1H3
InChIKeyVJCFSIPEMRVRQP-UHFFFAOYSA-N
MW241.27 g/mol
LogP1.51
Rot. Bonds6

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

N'-[(3-fluoro-5-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine (PubChem CID 112648596) has the molecular formula C11H16FN3O2 and a molecular weight of 241.27 g/mol. Its IUPAC name is N'-[(3-fluoro-5-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(3-fluoro-5-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine
PubChem CID112648596
Molecular FormulaC11H16FN3O2
Molecular Weight241.27 g/mol
Exact Mass241.12
IUPAC NameN'-[(3-fluoro-5-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine
SMILESCN(CCCN)Cc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H16FN3O2/c1-14(4-2-3-13)8-9-5-10(12)7-11(6-9)15(16)17/h5-7H,2-4,8,13H2,1H3
InChIKeyVJCFSIPEMRVRQP-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

N-methyl-1-(3-nitrophenyl)methanamine
CID 409439
Methyl((3-nitrophenyl)methyl)amine hydrochloride
CID 522947
N-Ethyl-2-methyl-4-nitroaniline
CID 643521
N-[4-nitro-2-(trifluoromethyl)phenyl]propane-1,3-diamine hydrochloride
CID 16192704
1-Isopropyl-4-(3-nitrobenzyl)piperazine
CID 882595
4-Methyl-1-(2-nitro-benzyl)-piperidine
CID 15153360
N-propyl-N-4-aminophenylethyl-3-(4-nitrophenyl)propylamine
CID 46212858
1-[(3-Nitrophenyl)methyl]azepane
CID 763978
3-Nitrobenzylamine
CID 122722
1-(3-Nitrophenyl)ethanamine
CID 591996
4-Nitromethylamphetamine
CID 107258
Ethyl((3-nitrophenyl)methyl)amine hydrochloride
CID 17293882

Frequently Asked Questions

What is the IUPAC name of N'-[(3-fluoro-5-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine?
The IUPAC name of N'-[(3-fluoro-5-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine (CID 112648596) is N'-[(3-fluoro-5-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[(3-fluoro-5-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine?
The canonical SMILES for N'-[(3-fluoro-5-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine is CN(CCCN)Cc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of N'-[(3-fluoro-5-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine?
The InChIKey is VJCFSIPEMRVRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3O2/c1-14(4-2-3-13)8-9-5-10(12)7-11(6-9)15(16)17/h5-7H,2-4,8,13H2,1H3.
What are the key properties of N'-[(3-fluoro-5-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine?
N'-[(3-fluoro-5-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'-[(3-fluoro-5-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 112648596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).