1-N-[4-(diethylamino)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine

C17H22FN3 — CID 103590376

IUPAC1-N-[4-(diethylamino)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine
SMILESCCN(CC)c1ccc(Nc2cc(C)c(F)cc2N)cc1
InChIInChI=1S/C17H22FN3/c1-4-21(5-2)14-8-6-13(7-9-14)20-17-10-12(3)15(18)11-16(17)19/h6-11,20H,4-5,19H2,1-3H3
InChIKeyYOVRNVIGQUBCFQ-UHFFFAOYSA-N
MW287.38 g/mol
LogP4.31
Rot. Bonds5

About 1-N-[4-(diethylamino)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine

1-N-[4-(diethylamino)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine (PubChem CID 103590376) has the molecular formula C17H22FN3 and a molecular weight of 287.38 g/mol. Its IUPAC name is 1-N-[4-(diethylamino)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[4-(diethylamino)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine
PubChem CID103590376
Molecular FormulaC17H22FN3
Molecular Weight287.38 g/mol
Exact Mass287.18
IUPAC Name1-N-[4-(diethylamino)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine
SMILESCCN(CC)c1ccc(Nc2cc(C)c(F)cc2N)cc1
InChIInChI=1S/C17H22FN3/c1-4-21(5-2)14-8-6-13(7-9-14)20-17-10-12(3)15(18)11-16(17)19/h6-11,20H,4-5,19H2,1-3H3
InChIKeyYOVRNVIGQUBCFQ-UHFFFAOYSA-N
XLogP4.31
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]-2-N,2-N-diethyl-5-fluorobenzene-1,2,4-triamine
CID 57000895
1-N-(4-chloro-3-fluorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590102
5-(2-amino-4-fluoro-5-methylanilino)-2-fluorobenzonitrile
CID 103590292
2-N-(4-fluorophenyl)-4,5-dimethylbenzene-1,2-diamine
CID 114281220
5-amino-4-[4-[bis(2-hydroxyethyl)amino]anilino]-2-methylphenol
CID 54295134
1-N-(5-chloro-2-fluorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589946
1-N-(4-bromo-3,5-dimethylphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 107571396
4-fluoro-1-N-(2-fluoro-5-methylphenyl)-5-methylbenzene-1,2-diamine
CID 103589902
1-N-(3,5-dichlorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589866
1-N-(4-bromo-2-ethylphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590606
1-N,1-N-diethyl-4-fluorobenzene-1,3-diamine
CID 39237480
4-N,4-N-diethyl-1-N-[(4-fluoro-3-methylphenyl)methyl]benzene-1,4-diamine
CID 62120225

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(diethylamino)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-[4-(diethylamino)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine (CID 103590376) is 1-N-[4-(diethylamino)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[4-(diethylamino)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[4-(diethylamino)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine is CCN(CC)c1ccc(Nc2cc(C)c(F)cc2N)cc1.
What is the InChIKey of 1-N-[4-(diethylamino)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine?
The InChIKey is YOVRNVIGQUBCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3/c1-4-21(5-2)14-8-6-13(7-9-14)20-17-10-12(3)15(18)11-16(17)19/h6-11,20H,4-5,19H2,1-3H3.
What are the key properties of 1-N-[4-(diethylamino)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine?
1-N-[4-(diethylamino)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine has a molecular weight of 287.38 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(diethylamino)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine is sourced from PubChem (CID 103590376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).