N',N'-diethyl-N-(3-fluoro-2-nitrophenyl)propane-1,3-diamine

C13H20FN3O2 — CID 60789823

IUPACN',N'-diethyl-N-(3-fluoro-2-nitrophenyl)propane-1,3-diamine
SMILESCCN(CC)CCCNc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C13H20FN3O2/c1-3-16(4-2)10-6-9-15-12-8-5-7-11(14)13(12)17(18)19/h5,7-8,15H,3-4,6,9-10H2,1-2H3
InChIKeyGMWPFYMURWSHDB-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.88
Rot. Bonds8

About N',N'-diethyl-N-(3-fluoro-2-nitrophenyl)propane-1,3-diamine

N',N'-diethyl-N-(3-fluoro-2-nitrophenyl)propane-1,3-diamine (PubChem CID 60789823) has the molecular formula C13H20FN3O2 and a molecular weight of 269.32 g/mol. Its IUPAC name is N',N'-diethyl-N-(3-fluoro-2-nitrophenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-(3-fluoro-2-nitrophenyl)propane-1,3-diamine
PubChem CID60789823
Molecular FormulaC13H20FN3O2
Molecular Weight269.32 g/mol
Exact Mass269.15
IUPAC NameN',N'-diethyl-N-(3-fluoro-2-nitrophenyl)propane-1,3-diamine
SMILESCCN(CC)CCCNc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C13H20FN3O2/c1-3-16(4-2)10-6-9-15-12-8-5-7-11(14)13(12)17(18)19/h5,7-8,15H,3-4,6,9-10H2,1-2H3
InChIKeyGMWPFYMURWSHDB-UHFFFAOYSA-N
XLogP2.88
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.88
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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Related Compounds

N'-ethyl-N-(3-fluoro-2-nitrophenyl)-N'-methylethane-1,2-diamine
CID 62641440
3-N-[3-(dimethylamino)propyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80778166
N',N'-diethyl-N-(4-fluoro-2-nitrophenyl)propane-1,3-diamine
CID 115569606
ethyl 4-(3-fluoro-2-nitroanilino)butanoate
CID 64575091
5-(3-fluoro-2-nitroanilino)pentanamide
CID 106238518
N',N'-diethyl-N-(4-fluoro-5-methyl-2-nitrophenyl)propane-1,3-diamine
CID 103591456
3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline
CID 55200757
N'-(3-fluoro-2-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 60578967
3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline
CID 115698636
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
N,N-diethyl-2-(3-fluoro-2-nitrophenoxy)ethanamine
CID 55101038
5-[3-(methylamino)-2-nitroanilino]pentan-1-ol
CID 107324203

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-(3-fluoro-2-nitrophenyl)propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-(3-fluoro-2-nitrophenyl)propane-1,3-diamine (CID 60789823) is N',N'-diethyl-N-(3-fluoro-2-nitrophenyl)propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-(3-fluoro-2-nitrophenyl)propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-(3-fluoro-2-nitrophenyl)propane-1,3-diamine is CCN(CC)CCCNc1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of N',N'-diethyl-N-(3-fluoro-2-nitrophenyl)propane-1,3-diamine?
The InChIKey is GMWPFYMURWSHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2/c1-3-16(4-2)10-6-9-15-12-8-5-7-11(14)13(12)17(18)19/h5,7-8,15H,3-4,6,9-10H2,1-2H3.
What are the key properties of N',N'-diethyl-N-(3-fluoro-2-nitrophenyl)propane-1,3-diamine?
N',N'-diethyl-N-(3-fluoro-2-nitrophenyl)propane-1,3-diamine has a molecular weight of 269.32 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-(3-fluoro-2-nitrophenyl)propane-1,3-diamine is sourced from PubChem (CID 60789823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).