1-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanamine

C14H22FN3 — CID 123976437

IUPAC1-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanamine
SMILESCC(N)c1ccc(CN2CCN(C)CC2)c(F)c1
InChIInChI=1S/C14H22FN3/c1-11(16)12-3-4-13(14(15)9-12)10-18-7-5-17(2)6-8-18/h3-4,9,11H,5-8,10,16H2,1-2H3
InChIKeyRQGLGINXFAKZFB-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.59
Rot. Bonds3

About 1-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanamine

1-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanamine (PubChem CID 123976437) has the molecular formula C14H22FN3 and a molecular weight of 251.35 g/mol. Its IUPAC name is 1-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanamine
PubChem CID123976437
Molecular FormulaC14H22FN3
Molecular Weight251.35 g/mol
Exact Mass251.18
IUPAC Name1-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanamine
SMILESCC(N)c1ccc(CN2CCN(C)CC2)c(F)c1
InChIInChI=1S/C14H22FN3/c1-11(16)12-3-4-13(14(15)9-12)10-18-7-5-17(2)6-8-18/h3-4,9,11H,5-8,10,16H2,1-2H3
InChIKeyRQGLGINXFAKZFB-UHFFFAOYSA-N
XLogP1.59
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-difluorophenyl)methyl]-4-methylpiperazine
CID 763846
1-ethyl-4-[(2-fluoro-4-propan-2-ylphenyl)methyl]piperazine
CID 145147205
(1S)-1-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3-fluorophenyl]ethanamine
CID 89490119
ethane;1-[(2-fluoro-4-methylphenyl)methyl]-4-methylpiperazine
CID 145145193
1-methyl-4-[(2-methyl-4-propan-2-ylphenyl)methyl]piperazine
CID 153025858
[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
CID 175914065
3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
CID 64770609
2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]ethanamine
CID 55218660
1-[[4-butan-2-yl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine
CID 152876391
2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propan-1-amine
CID 63339468
2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]propanoic acid
CID 117421534
1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propan-2-amine
CID 117372131

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanamine?
The IUPAC name of 1-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanamine (CID 123976437) is 1-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanamine.
What is the SMILES notation for 1-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanamine?
The canonical SMILES for 1-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanamine is CC(N)c1ccc(CN2CCN(C)CC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanamine?
The InChIKey is RQGLGINXFAKZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3/c1-11(16)12-3-4-13(14(15)9-12)10-18-7-5-17(2)6-8-18/h3-4,9,11H,5-8,10,16H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanamine?
1-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanamine has a molecular weight of 251.35 g/mol, XLogP of 1.59, 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-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanamine is sourced from PubChem (CID 123976437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).