N-[[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine

C17H28FN3 — CID 107453759

IUPACN-[[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(F)c(CN2CCN(C)CC2)c1
InChIInChI=1S/C17H28FN3/c1-14(2)11-19-12-15-4-5-17(18)16(10-15)13-21-8-6-20(3)7-9-21/h4-5,10,14,19H,6-9,11-13H2,1-3H3
InChIKeyKYJRKRWYZWREBZ-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.32
Rot. Bonds6

About N-[[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine

N-[[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 107453759) has the molecular formula C17H28FN3 and a molecular weight of 293.43 g/mol. Its IUPAC name is N-[[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine
PubChem CID107453759
Molecular FormulaC17H28FN3
Molecular Weight293.43 g/mol
Exact Mass293.23
IUPAC NameN-[[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(F)c(CN2CCN(C)CC2)c1
InChIInChI=1S/C17H28FN3/c1-14(2)11-19-12-15-4-5-17(18)16(10-15)13-21-8-6-20(3)7-9-21/h4-5,10,14,19H,6-9,11-13H2,1-3H3
InChIKeyKYJRKRWYZWREBZ-UHFFFAOYSA-N
XLogP2.32
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-fluorophenyl]methyl]-2-methylpropan-1-amine
CID 107455755
2-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 60962171
N-[[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 107453756
N-[[3-[(2-ethylpyrrolidin-1-yl)methyl]-4-fluorophenyl]methyl]-2-methylpropan-1-amine
CID 107453693
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylpropan-1-amine
CID 103880565
N-[[3-(diethylaminomethyl)-4-fluorophenyl]methyl]-2-methylpropan-1-amine
CID 107453745
N-[[2-fluoro-5-[(2-methylpropylamino)methyl]phenyl]methyl]-N-methylcyclobutanamine
CID 107455700
N-[[2-fluoro-5-[(2-methylpropylamino)methyl]phenyl]methyl]-N-methylbutan-2-amine
CID 107454052
N-[[4-fluoro-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]ethanamine
CID 107454554
N-[[3-[[cyclobutylmethyl(methyl)amino]methyl]-4-fluorophenyl]methyl]-2-methylpropan-1-amine
CID 107454897
N-[[3-[[ethyl(2-methylpropyl)amino]methyl]-4-fluorophenyl]methyl]-2-methylpropan-1-amine
CID 107454147
N-[[3-(cyclopropylmethoxymethyl)-4-fluorophenyl]methyl]-2-methylpropan-1-amine
CID 107457131

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine (CID 107453759) is N-[[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccc(F)c(CN2CCN(C)CC2)c1.
What is the InChIKey of N-[[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is KYJRKRWYZWREBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3/c1-14(2)11-19-12-15-4-5-17(18)16(10-15)13-21-8-6-20(3)7-9-21/h4-5,10,14,19H,6-9,11-13H2,1-3H3.
What are the key properties of N-[[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine?
N-[[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 293.43 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107453759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).