1-N-[4-(diethylamino)phenyl]-2-N,2-N-diethyl-5-fluorobenzene-1,2,4-triamine

C20H29FN4 — CID 57000895

IUPAC1-N-[4-(diethylamino)phenyl]-2-N,2-N-diethyl-5-fluorobenzene-1,2,4-triamine
SMILESCCN(CC)c1ccc(Nc2cc(F)c(N)cc2N(CC)CC)cc1
InChIInChI=1S/C20H29FN4/c1-5-24(6-2)16-11-9-15(10-12-16)23-19-13-17(21)18(22)14-20(19)25(7-3)8-4/h9-14,23H,5-8,22H2,1-4H3
InChIKeyZOKAKLUYXRRHJW-UHFFFAOYSA-N
MW344.48 g/mol
LogP4.84
Rot. Bonds8

About 1-N-[4-(diethylamino)phenyl]-2-N,2-N-diethyl-5-fluorobenzene-1,2,4-triamine

1-N-[4-(diethylamino)phenyl]-2-N,2-N-diethyl-5-fluorobenzene-1,2,4-triamine (PubChem CID 57000895) has the molecular formula C20H29FN4 and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-N-[4-(diethylamino)phenyl]-2-N,2-N-diethyl-5-fluorobenzene-1,2,4-triamine.

Molecular Properties

Compound Name1-N-[4-(diethylamino)phenyl]-2-N,2-N-diethyl-5-fluorobenzene-1,2,4-triamine
PubChem CID57000895
Molecular FormulaC20H29FN4
Molecular Weight344.48 g/mol
Exact Mass344.24
IUPAC Name1-N-[4-(diethylamino)phenyl]-2-N,2-N-diethyl-5-fluorobenzene-1,2,4-triamine
SMILESCCN(CC)c1ccc(Nc2cc(F)c(N)cc2N(CC)CC)cc1
InChIInChI=1S/C20H29FN4/c1-5-24(6-2)16-11-9-15(10-12-16)23-19-13-17(21)18(22)14-20(19)25(7-3)8-4/h9-14,23H,5-8,22H2,1-4H3
InChIKeyZOKAKLUYXRRHJW-UHFFFAOYSA-N
XLogP4.84
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-N-[4-(diethylamino)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590376
1-N,1-N-diethyl-4-fluorobenzene-1,3-diamine
CID 39237480
4-N-[4-(diethylamino)phenyl]pyrimidine-4,6-diamine
CID 66669959
2-N-[4-(diethylamino)phenyl]-6-methylpyridine-2,5-diamine
CID 79020665
4-N-[4-(diethylamino)phenyl]pyrimidine-4,5-diamine
CID 79918177
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
4-N-[4-(diethylamino)phenyl]-2-methylpyrimidine-4,6-diamine
CID 80828137
N,N-diethyl-4-fluoroaniline
CID 592416
N-[4-(diethylamino)phenyl]-N'-(2,4-difluorophenyl)oxamide
CID 108530640
5-N-[4-(diethylamino)phenyl]-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112968894
4-[(N-ethyl-4-fluoroanilino)methyl]-2-fluoroaniline
CID 63189385
3-bromo-4-[4-(diethylamino)anilino]benzonitrile
CID 82785653

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(diethylamino)phenyl]-2-N,2-N-diethyl-5-fluorobenzene-1,2,4-triamine?
The IUPAC name of 1-N-[4-(diethylamino)phenyl]-2-N,2-N-diethyl-5-fluorobenzene-1,2,4-triamine (CID 57000895) is 1-N-[4-(diethylamino)phenyl]-2-N,2-N-diethyl-5-fluorobenzene-1,2,4-triamine.
What is the SMILES notation for 1-N-[4-(diethylamino)phenyl]-2-N,2-N-diethyl-5-fluorobenzene-1,2,4-triamine?
The canonical SMILES for 1-N-[4-(diethylamino)phenyl]-2-N,2-N-diethyl-5-fluorobenzene-1,2,4-triamine is CCN(CC)c1ccc(Nc2cc(F)c(N)cc2N(CC)CC)cc1.
What is the InChIKey of 1-N-[4-(diethylamino)phenyl]-2-N,2-N-diethyl-5-fluorobenzene-1,2,4-triamine?
The InChIKey is ZOKAKLUYXRRHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4/c1-5-24(6-2)16-11-9-15(10-12-16)23-19-13-17(21)18(22)14-20(19)25(7-3)8-4/h9-14,23H,5-8,22H2,1-4H3.
What are the key properties of 1-N-[4-(diethylamino)phenyl]-2-N,2-N-diethyl-5-fluorobenzene-1,2,4-triamine?
1-N-[4-(diethylamino)phenyl]-2-N,2-N-diethyl-5-fluorobenzene-1,2,4-triamine has a molecular weight of 344.48 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(diethylamino)phenyl]-2-N,2-N-diethyl-5-fluorobenzene-1,2,4-triamine is sourced from PubChem (CID 57000895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).