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

C10H14FN3O2 — CID 62275208

IUPACN'-[(5-fluoro-2-nitrophenyl)methyl]propane-1,3-diamine
SMILESNCCCNCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H14FN3O2/c11-9-2-3-10(14(15)16)8(6-9)7-13-5-1-4-12/h2-3,6,13H,1,4-5,7,12H2
InChIKeyNQPMCLOZYVKFRH-UHFFFAOYSA-N
MW227.24 g/mol
LogP1.17
Rot. Bonds6

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

N'-[(5-fluoro-2-nitrophenyl)methyl]propane-1,3-diamine (PubChem CID 62275208) has the molecular formula C10H14FN3O2 and a molecular weight of 227.24 g/mol. Its IUPAC name is N'-[(5-fluoro-2-nitrophenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[(5-fluoro-2-nitrophenyl)methyl]propane-1,3-diamine
PubChem CID62275208
Molecular FormulaC10H14FN3O2
Molecular Weight227.24 g/mol
Exact Mass227.11
IUPAC NameN'-[(5-fluoro-2-nitrophenyl)methyl]propane-1,3-diamine
SMILESNCCCNCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H14FN3O2/c11-9-2-3-10(14(15)16)8(6-9)7-13-5-1-4-12/h2-3,6,13H,1,4-5,7,12H2
InChIKeyNQPMCLOZYVKFRH-UHFFFAOYSA-N
XLogP1.17
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 51.17
H-Bond Donors ≤ 52
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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Related Compounds

N-[(2,5-difluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 63796050
3-(5-fluoro-2-nitrophenyl)propan-1-amine
CID 43445800
N'-[(2-nitrophenyl)methyl]propane-1,3-diamine
CID 60887414
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
3-[2-[(5-fluoro-2-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 106310077
N-[(5-fluoro-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 43443500
N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylmethanamine
CID 43443505
N-[(2,5-difluorophenyl)methyl]-2-(2-nitrophenyl)ethanamine
CID 63793575
N-[(5-bromo-2-fluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 61301011
3-[(5-fluoro-2-nitrophenyl)methoxy]propan-1-amine
CID 62344042
N-[(5-fluoro-2-nitrophenyl)methyl]-1-(3-fluorophenyl)methanamine
CID 43443606
N'-[(5-fluoro-2-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 81493923

Frequently Asked Questions

What is the IUPAC name of N'-[(5-fluoro-2-nitrophenyl)methyl]propane-1,3-diamine?
The IUPAC name of N'-[(5-fluoro-2-nitrophenyl)methyl]propane-1,3-diamine (CID 62275208) is N'-[(5-fluoro-2-nitrophenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N'-[(5-fluoro-2-nitrophenyl)methyl]propane-1,3-diamine?
The canonical SMILES for N'-[(5-fluoro-2-nitrophenyl)methyl]propane-1,3-diamine is NCCCNCc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N'-[(5-fluoro-2-nitrophenyl)methyl]propane-1,3-diamine?
The InChIKey is NQPMCLOZYVKFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3O2/c11-9-2-3-10(14(15)16)8(6-9)7-13-5-1-4-12/h2-3,6,13H,1,4-5,7,12H2.
What are the key properties of N'-[(5-fluoro-2-nitrophenyl)methyl]propane-1,3-diamine?
N'-[(5-fluoro-2-nitrophenyl)methyl]propane-1,3-diamine has a molecular weight of 227.24 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-fluoro-2-nitrophenyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 62275208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).