1-[4-fluoro-3-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine

C16H26FN3 — CID 107455791

IUPAC1-[4-fluoro-3-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(F)c(CN2CC(C)N(C)C(C)C2)c1
InChIInChI=1S/C16H26FN3/c1-12-9-20(10-13(2)19(12)4)11-15-7-14(8-18-3)5-6-16(15)17/h5-7,12-13,18H,8-11H2,1-4H3
InChIKeyCNXPTQCZHCLAIV-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.07
Rot. Bonds4

About 1-[4-fluoro-3-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine

1-[4-fluoro-3-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine (PubChem CID 107455791) has the molecular formula C16H26FN3 and a molecular weight of 279.40 g/mol. Its IUPAC name is 1-[4-fluoro-3-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-fluoro-3-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine
PubChem CID107455791
Molecular FormulaC16H26FN3
Molecular Weight279.40 g/mol
Exact Mass279.21
IUPAC Name1-[4-fluoro-3-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(F)c(CN2CC(C)N(C)C(C)C2)c1
InChIInChI=1S/C16H26FN3/c1-12-9-20(10-13(2)19(12)4)11-15-7-14(8-18-3)5-6-16(15)17/h5-7,12-13,18H,8-11H2,1-4H3
InChIKeyCNXPTQCZHCLAIV-UHFFFAOYSA-N
XLogP2.07
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-fluoro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]-N-methylmethanamine
CID 107455267
1-[4-fluoro-3-(thiomorpholin-4-ylmethyl)phenyl]-N-methylmethanamine
CID 107454021
1-[3-[(4-ethylpiperidin-1-yl)methyl]-4-fluorophenyl]-N-methylmethanamine
CID 107453627
1-[4-fluoro-3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine
CID 107455028
[3-fluoro-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]methanamine
CID 114537265
1-[3-(8-azaspiro[4.5]decan-8-ylmethyl)-4-fluorophenyl]-N-methylmethanamine
CID 107454972
1-[3-[(3-ethoxypiperidin-1-yl)methyl]-4-fluorophenyl]-N-methylmethanamine
CID 107453653
1-[3-[(3,3-diethylpyrrolidin-1-yl)methyl]-4-fluorophenyl]-N-methylmethanamine
CID 107455362
N-[[4-fluoro-3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]propan-2-amine
CID 107453780
N-methyl-2-[4-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]ethanamine
CID 105348449
N-[[4-fluoro-3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]propan-2-amine
CID 107453794
1-[3-bromo-4-[(3,4-dimethylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine
CID 102771028

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-fluoro-3-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine (CID 107455791) is 1-[4-fluoro-3-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-fluoro-3-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-fluoro-3-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine is CNCc1ccc(F)c(CN2CC(C)N(C)C(C)C2)c1.
What is the InChIKey of 1-[4-fluoro-3-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine?
The InChIKey is CNXPTQCZHCLAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3/c1-12-9-20(10-13(2)19(12)4)11-15-7-14(8-18-3)5-6-16(15)17/h5-7,12-13,18H,8-11H2,1-4H3.
What are the key properties of 1-[4-fluoro-3-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine?
1-[4-fluoro-3-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine has a molecular weight of 279.40 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 107455791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).