1-N-[3-(diethylamino)propyl]-2-fluorobenzene-1,4-diamine

C13H22FN3 — CID 28972669

IUPAC1-N-[3-(diethylamino)propyl]-2-fluorobenzene-1,4-diamine
SMILESCCN(CC)CCCNc1ccc(N)cc1F
InChIInChI=1S/C13H22FN3/c1-3-17(4-2)9-5-8-16-13-7-6-11(15)10-12(13)14/h6-7,10,16H,3-5,8-9,15H2,1-2H3
InChIKeyBUNCFXUMHDDTEW-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.55
Rot. Bonds7

About 1-N-[3-(diethylamino)propyl]-2-fluorobenzene-1,4-diamine

1-N-[3-(diethylamino)propyl]-2-fluorobenzene-1,4-diamine (PubChem CID 28972669) has the molecular formula C13H22FN3 and a molecular weight of 239.34 g/mol. Its IUPAC name is 1-N-[3-(diethylamino)propyl]-2-fluorobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[3-(diethylamino)propyl]-2-fluorobenzene-1,4-diamine
PubChem CID28972669
Molecular FormulaC13H22FN3
Molecular Weight239.34 g/mol
Exact Mass239.18
IUPAC Name1-N-[3-(diethylamino)propyl]-2-fluorobenzene-1,4-diamine
SMILESCCN(CC)CCCNc1ccc(N)cc1F
InChIInChI=1S/C13H22FN3/c1-3-17(4-2)9-5-8-16-13-7-6-11(15)10-12(13)14/h6-7,10,16H,3-5,8-9,15H2,1-2H3
InChIKeyBUNCFXUMHDDTEW-UHFFFAOYSA-N
XLogP2.55
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[3-(diethylamino)propylamino]-3-fluorobenzonitrile
CID 43657094
N-(2,4-dichlorophenyl)-N',N'-diethylpropane-1,3-diamine
CID 57223058
4-chloro-2-N-[3-(diethylamino)propyl]benzene-1,2-diamine
CID 113315575
2-fluoro-1-N-(3-phenylpropyl)benzene-1,4-diamine
CID 54931336
2-N-[3-(diethylamino)propyl]-3,4-difluorobenzene-1,2-diamine
CID 62531613
4-bromo-1-N-[2-(diethylamino)ethyl]-5-fluorobenzene-1,2-diamine
CID 66111855
4-(4-amino-2-fluoroanilino)butan-2-ol
CID 64928841
2-fluoro-1-N-(3-phenoxypropyl)benzene-1,4-diamine
CID 62379839
2-(4-amino-2-fluoroanilino)-N-methylethanesulfonamide
CID 106334008
N',N'-diethyl-N-(4-fluoro-2-nitrophenyl)propane-1,3-diamine
CID 115569606
5-amino-N-[3-(diethylamino)propyl]-3-fluoro-2-methylbenzenesulfonamide
CID 79898608
N',N'-diethyl-N-(4-fluoro-5-methyl-2-nitrophenyl)propane-1,3-diamine
CID 103591456

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(diethylamino)propyl]-2-fluorobenzene-1,4-diamine?
The IUPAC name of 1-N-[3-(diethylamino)propyl]-2-fluorobenzene-1,4-diamine (CID 28972669) is 1-N-[3-(diethylamino)propyl]-2-fluorobenzene-1,4-diamine.
What is the SMILES notation for 1-N-[3-(diethylamino)propyl]-2-fluorobenzene-1,4-diamine?
The canonical SMILES for 1-N-[3-(diethylamino)propyl]-2-fluorobenzene-1,4-diamine is CCN(CC)CCCNc1ccc(N)cc1F.
What is the InChIKey of 1-N-[3-(diethylamino)propyl]-2-fluorobenzene-1,4-diamine?
The InChIKey is BUNCFXUMHDDTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN3/c1-3-17(4-2)9-5-8-16-13-7-6-11(15)10-12(13)14/h6-7,10,16H,3-5,8-9,15H2,1-2H3.
What are the key properties of 1-N-[3-(diethylamino)propyl]-2-fluorobenzene-1,4-diamine?
1-N-[3-(diethylamino)propyl]-2-fluorobenzene-1,4-diamine has a molecular weight of 239.34 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(diethylamino)propyl]-2-fluorobenzene-1,4-diamine is sourced from PubChem (CID 28972669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).