1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methylfuran-2-yl)methyl]ethanamine

C19H26FN3O — CID 47628205

IUPAC1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methylfuran-2-yl)methyl]ethanamine
SMILESCc1ccc(CNC(C)c2ccc(N3CCN(C)CC3)c(F)c2)o1
InChIInChI=1S/C19H26FN3O/c1-14-4-6-17(24-14)13-21-15(2)16-5-7-19(18(20)12-16)23-10-8-22(3)9-11-23/h4-7,12,15,21H,8-11,13H2,1-3H3
InChIKeyUJHZCIPBAINJKB-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.33
Rot. Bonds5

About 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methylfuran-2-yl)methyl]ethanamine

1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methylfuran-2-yl)methyl]ethanamine (PubChem CID 47628205) has the molecular formula C19H26FN3O and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methylfuran-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methylfuran-2-yl)methyl]ethanamine
PubChem CID47628205
Molecular FormulaC19H26FN3O
Molecular Weight331.44 g/mol
Exact Mass331.21
IUPAC Name1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methylfuran-2-yl)methyl]ethanamine
SMILESCc1ccc(CNC(C)c2ccc(N3CCN(C)CC3)c(F)c2)o1
InChIInChI=1S/C19H26FN3O/c1-14-4-6-17(24-14)13-21-15(2)16-5-7-19(18(20)12-16)23-10-8-22(3)9-11-23/h4-7,12,15,21H,8-11,13H2,1-3H3
InChIKeyUJHZCIPBAINJKB-UHFFFAOYSA-N
XLogP3.33
TPSA31.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanamine
CID 43284437
1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine;hydrochloride
CID 56799123
N-[(3-ethoxyphenyl)methyl]-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
CID 60584518
1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 43505896
(1S)-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 78939132
2-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]propan-1-amine
CID 117382128
N-[(5-methylfuran-2-yl)methyl]-1-(3-methylphenyl)ethanamine
CID 55081693
N-[(5-methylfuran-2-yl)methyl]-1-thiophen-3-ylethanamine
CID 62523324
3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]butanal
CID 117415586
N-[(1R)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]propan-1-amine
CID 29080194
1-(3-fluoro-4-methylphenyl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]ethanamine
CID 71969184
1-(4-ethylsulfanylphenyl)-N-[(5-methylfuran-2-yl)methyl]ethanamine
CID 119114919

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methylfuran-2-yl)methyl]ethanamine?
The IUPAC name of 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methylfuran-2-yl)methyl]ethanamine (CID 47628205) is 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methylfuran-2-yl)methyl]ethanamine.
What is the SMILES notation for 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methylfuran-2-yl)methyl]ethanamine?
The canonical SMILES for 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methylfuran-2-yl)methyl]ethanamine is Cc1ccc(CNC(C)c2ccc(N3CCN(C)CC3)c(F)c2)o1.
What is the InChIKey of 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methylfuran-2-yl)methyl]ethanamine?
The InChIKey is UJHZCIPBAINJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O/c1-14-4-6-17(24-14)13-21-15(2)16-5-7-19(18(20)12-16)23-10-8-22(3)9-11-23/h4-7,12,15,21H,8-11,13H2,1-3H3.
What are the key properties of 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methylfuran-2-yl)methyl]ethanamine?
1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methylfuran-2-yl)methyl]ethanamine has a molecular weight of 331.44 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methylfuran-2-yl)methyl]ethanamine is sourced from PubChem (CID 47628205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).