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

C13H20FN3O2 — CID 115594916

IUPAC1-N,1-N-diethyl-2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine
SMILESCCN(CC)CC(C)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20FN3O2/c1-4-16(5-2)9-10(3)15-12-7-6-11(14)8-13(12)17(18)19/h6-8,10,15H,4-5,9H2,1-3H3
InChIKeyCUMHQNMQWRJVQP-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.88
Rot. Bonds7

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

1-N,1-N-diethyl-2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine (PubChem CID 115594916) has the molecular formula C13H20FN3O2 and a molecular weight of 269.32 g/mol. Its IUPAC name is 1-N,1-N-diethyl-2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N-diethyl-2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine
PubChem CID115594916
Molecular FormulaC13H20FN3O2
Molecular Weight269.32 g/mol
Exact Mass269.15
IUPAC Name1-N,1-N-diethyl-2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine
SMILESCCN(CC)CC(C)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20FN3O2/c1-4-16(5-2)9-10(3)15-12-7-6-11(14)8-13(12)17(18)19/h6-8,10,15H,4-5,9H2,1-3H3
InChIKeyCUMHQNMQWRJVQP-UHFFFAOYSA-N
XLogP2.88
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N,1-N-diethyl-4-N-(4-fluoro-2-nitrophenyl)pentane-1,4-diamine
CID 115569605
4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline
CID 43685298
2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 63733393
4-fluoro-2-nitro-N-pentan-3-ylaniline
CID 43218109
N',N'-diethyl-N-(4-fluoro-2-nitrophenyl)propane-1,3-diamine
CID 115569606
4-fluoro-N-(4-methylsulfonylbutan-2-yl)-2-nitroaniline
CID 133386764
4-[2-(4-fluoro-2-nitroanilino)propyl]phenol
CID 115494070
5-fluoro-2-nitro-N-pentan-2-ylaniline
CID 62377790
N-butan-2-yl-4-chloro-2-nitroaniline
CID 43080388
2-(4-fluoro-2-nitrophenyl)-1,1-dimethylhydrazine
CID 114449270
3-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 113415980
N-[1-(4-fluorophenyl)propan-2-yl]-4-methyl-2-nitroaniline
CID 63541846

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-diethyl-2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine?
The IUPAC name of 1-N,1-N-diethyl-2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine (CID 115594916) is 1-N,1-N-diethyl-2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine.
What is the SMILES notation for 1-N,1-N-diethyl-2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine?
The canonical SMILES for 1-N,1-N-diethyl-2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine is CCN(CC)CC(C)Nc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 1-N,1-N-diethyl-2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine?
The InChIKey is CUMHQNMQWRJVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2/c1-4-16(5-2)9-10(3)15-12-7-6-11(14)8-13(12)17(18)19/h6-8,10,15H,4-5,9H2,1-3H3.
What are the key properties of 1-N,1-N-diethyl-2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine?
1-N,1-N-diethyl-2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine has a molecular weight of 269.32 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-diethyl-2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine is sourced from PubChem (CID 115594916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).