N',N'-diethyl-N-(4-fluoro-2-nitrophenyl)propane-1,3-diamine

C13H20FN3O2 — CID 115569606

IUPACN',N'-diethyl-N-(4-fluoro-2-nitrophenyl)propane-1,3-diamine
SMILESCCN(CC)CCCNc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20FN3O2/c1-3-16(4-2)9-5-8-15-12-7-6-11(14)10-13(12)17(18)19/h6-7,10,15H,3-5,8-9H2,1-2H3
InChIKeyRPZCKQLDPFPDNJ-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.88
Rot. Bonds8

About N',N'-diethyl-N-(4-fluoro-2-nitrophenyl)propane-1,3-diamine

N',N'-diethyl-N-(4-fluoro-2-nitrophenyl)propane-1,3-diamine (PubChem CID 115569606) has the molecular formula C13H20FN3O2 and a molecular weight of 269.32 g/mol. Its IUPAC name is N',N'-diethyl-N-(4-fluoro-2-nitrophenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-(4-fluoro-2-nitrophenyl)propane-1,3-diamine
PubChem CID115569606
Molecular FormulaC13H20FN3O2
Molecular Weight269.32 g/mol
Exact Mass269.15
IUPAC NameN',N'-diethyl-N-(4-fluoro-2-nitrophenyl)propane-1,3-diamine
SMILESCCN(CC)CCCNc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20FN3O2/c1-3-16(4-2)9-5-8-15-12-7-6-11(14)10-13(12)17(18)19/h6-7,10,15H,3-5,8-9H2,1-2H3
InChIKeyRPZCKQLDPFPDNJ-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-(4-fluoro-2-nitroanilino)propyl]methanesulfonamide
CID 47059534
N',N'-diethyl-N-(4-fluoro-5-methyl-2-nitrophenyl)propane-1,3-diamine
CID 103591456
1-N,1-N-diethyl-4-N-(4-fluoro-2-nitrophenyl)pentane-1,4-diamine
CID 115569605
1-N,1-N-diethyl-2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 115594916
N',N'-diethyl-N-(3-fluoro-2-nitrophenyl)propane-1,3-diamine
CID 60789823
N,N-diethyl-2-(4-fluoro-2-nitroanilino)acetamide
CID 115593557
5-(4-fluoro-2-nitroanilino)-2-methylpentanoic acid
CID 113440736
4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile
CID 39771853
N',N'-diethyl-N-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66101013
2-(4-fluoro-2-nitrophenyl)-1,1-dimethylhydrazine
CID 114449270
N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 21209129
N-(2-cyclobutylethyl)-4-fluoro-2-nitroaniline
CID 115690021

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-(4-fluoro-2-nitrophenyl)propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-(4-fluoro-2-nitrophenyl)propane-1,3-diamine (CID 115569606) is N',N'-diethyl-N-(4-fluoro-2-nitrophenyl)propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-(4-fluoro-2-nitrophenyl)propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-(4-fluoro-2-nitrophenyl)propane-1,3-diamine is CCN(CC)CCCNc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of N',N'-diethyl-N-(4-fluoro-2-nitrophenyl)propane-1,3-diamine?
The InChIKey is RPZCKQLDPFPDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2/c1-3-16(4-2)9-5-8-15-12-7-6-11(14)10-13(12)17(18)19/h6-7,10,15H,3-5,8-9H2,1-2H3.
What are the key properties of N',N'-diethyl-N-(4-fluoro-2-nitrophenyl)propane-1,3-diamine?
N',N'-diethyl-N-(4-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-(4-fluoro-2-nitrophenyl)propane-1,3-diamine is sourced from PubChem (CID 115569606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).