N-[[3-fluoro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]ethanamine

C17H28FN3 — CID 62775695

IUPACN-[[3-fluoro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(N2CCN(CC(C)C)CC2)c(F)c1
InChIInChI=1S/C17H28FN3/c1-4-19-12-15-5-6-17(16(18)11-15)21-9-7-20(8-10-21)13-14(2)3/h5-6,11,14,19H,4,7-10,12-13H2,1-3H3
InChIKeyGORXWBWXELKFFU-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.71
Rot. Bonds6

About N-[[3-fluoro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]ethanamine

N-[[3-fluoro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]ethanamine (PubChem CID 62775695) has the molecular formula C17H28FN3 and a molecular weight of 293.43 g/mol. Its IUPAC name is N-[[3-fluoro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-fluoro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]ethanamine
PubChem CID62775695
Molecular FormulaC17H28FN3
Molecular Weight293.43 g/mol
Exact Mass293.23
IUPAC NameN-[[3-fluoro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(N2CCN(CC(C)C)CC2)c(F)c1
InChIInChI=1S/C17H28FN3/c1-4-19-12-15-5-6-17(16(18)11-15)21-9-7-20(8-10-21)13-14(2)3/h5-6,11,14,19H,4,7-10,12-13H2,1-3H3
InChIKeyGORXWBWXELKFFU-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
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

N-[[3-fluoro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 103499514
N-[[4-(4,4-dimethylpiperidin-1-yl)-3-fluorophenyl]methyl]-2-methylpropan-1-amine
CID 63552898
1-(2-fluoro-4-isocyanophenyl)-4-(2-methylpropyl)piperazine
CID 164836679
N-ethyl-N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-(2-methylpropyl)piperazine-1-carboximidamide
CID 111327066
1-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111761978
N-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 84753620
N-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 63060171
1-[4-(ethylaminomethyl)-2-fluorophenyl]-3-methylpiperidin-4-ol
CID 114679351
3-fluoro-N'-hydroxy-4-[4-(2-methylpropyl)piperazin-1-yl]benzenecarboximidamide
CID 76948985
N-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]propan-2-amine
CID 43280276
N-[(4-fluoro-3-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 84753474
N-[(3,4-difluorophenyl)methyl]ethanamine
CID 24690340

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-fluoro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]ethanamine (CID 62775695) is N-[[3-fluoro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-fluoro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-fluoro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]ethanamine is CCNCc1ccc(N2CCN(CC(C)C)CC2)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]ethanamine?
The InChIKey is GORXWBWXELKFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3/c1-4-19-12-15-5-6-17(16(18)11-15)21-9-7-20(8-10-21)13-14(2)3/h5-6,11,14,19H,4,7-10,12-13H2,1-3H3.
What are the key properties of N-[[3-fluoro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]ethanamine?
N-[[3-fluoro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]ethanamine has a molecular weight of 293.43 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]ethanamine is sourced from PubChem (CID 62775695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).