1-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]-N-methylethanamine

C16H26FN3 — CID 63609919

IUPAC1-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(N2CCN(C)C(C)(C)C2)c(F)c1
InChIInChI=1S/C16H26FN3/c1-12(18-4)13-6-7-15(14(17)10-13)20-9-8-19(5)16(2,3)11-20/h6-7,10,12,18H,8-9,11H2,1-5H3
InChIKeyHYSITIHANXQKKY-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.64
Rot. Bonds3

About 1-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]-N-methylethanamine

1-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]-N-methylethanamine (PubChem CID 63609919) has the molecular formula C16H26FN3 and a molecular weight of 279.40 g/mol. Its IUPAC name is 1-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]-N-methylethanamine
PubChem CID63609919
Molecular FormulaC16H26FN3
Molecular Weight279.40 g/mol
Exact Mass279.21
IUPAC Name1-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(N2CCN(C)C(C)(C)C2)c(F)c1
InChIInChI=1S/C16H26FN3/c1-12(18-4)13-6-7-15(14(17)10-13)20-9-8-19(5)16(2,3)11-20/h6-7,10,12,18H,8-9,11H2,1-5H3
InChIKeyHYSITIHANXQKKY-UHFFFAOYSA-N
XLogP2.64
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanamine
CID 55216383
1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-N-methylethanamine
CID 43284384
1-[4-bromo-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]-N-methylethanamine
CID 82968171
3-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 77002718
N-ethyl-1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanamine
CID 43284437
1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-N-methylethanamine
CID 55131292
N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-2-amine
CID 29037241
1-[2-fluoro-4-[1-(propylamino)ethyl]phenyl]-3-methylpyrrolidin-3-ol
CID 103356559
2-fluoro-4-[(1R)-1-(methylamino)ethyl]phenol
CID 29038942
5-fluoro-4-methyl-2-(3,3,4-trimethylpiperazin-1-yl)aniline
CID 103590404
3-(difluoromethyl)-4-(3,3,4-trimethylpiperazin-1-yl)aniline
CID 63736545
1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 43505896

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]-N-methylethanamine?
The IUPAC name of 1-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]-N-methylethanamine (CID 63609919) is 1-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]-N-methylethanamine is CNC(C)c1ccc(N2CCN(C)C(C)(C)C2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]-N-methylethanamine?
The InChIKey is HYSITIHANXQKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3/c1-12(18-4)13-6-7-15(14(17)10-13)20-9-8-19(5)16(2,3)11-20/h6-7,10,12,18H,8-9,11H2,1-5H3.
What are the key properties of 1-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]-N-methylethanamine?
1-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]-N-methylethanamine has a molecular weight of 279.40 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]-N-methylethanamine is sourced from PubChem (CID 63609919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).