N-[[3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]methyl]ethanamine

C16H25FN2O — CID 102961339

IUPACN-[[3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(N2CCC(C)C(OC)C2)c(F)c1
InChIInChI=1S/C16H25FN2O/c1-4-18-10-13-5-6-15(14(17)9-13)19-8-7-12(2)16(11-19)20-3/h5-6,9,12,16,18H,4,7-8,10-11H2,1-3H3
InChIKeyWTBRBPPPAHJKRG-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.80
Rot. Bonds5

About N-[[3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]methyl]ethanamine

N-[[3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]methyl]ethanamine (PubChem CID 102961339) has the molecular formula C16H25FN2O and a molecular weight of 280.39 g/mol. Its IUPAC name is N-[[3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]methyl]ethanamine
PubChem CID102961339
Molecular FormulaC16H25FN2O
Molecular Weight280.39 g/mol
Exact Mass280.20
IUPAC NameN-[[3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(N2CCC(C)C(OC)C2)c(F)c1
InChIInChI=1S/C16H25FN2O/c1-4-18-10-13-5-6-15(14(17)9-13)19-8-7-12(2)16(11-19)20-3/h5-6,9,12,16,18H,4,7-8,10-11H2,1-3H3
InChIKeyWTBRBPPPAHJKRG-UHFFFAOYSA-N
XLogP2.80
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.80
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

1-[4-(ethylaminomethyl)-2-fluorophenyl]-3-methylpiperidin-4-ol
CID 114679351
N-[[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]ethanamine
CID 64598197
N-[[3-fluoro-5-(3-methoxy-4-methylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 106533076
1-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-4-methylpiperidin-3-ol
CID 102960923
N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methyl]ethanamine
CID 43620596
N-[[3-fluoro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 103499514
N-[[4-(3-methoxy-4-methylpiperidin-1-yl)-3-pyridinyl]methyl]ethanamine
CID 102967603
1-[4-(ethylaminomethyl)-2-methylphenyl]-4-methylpiperidin-3-ol
CID 102960877
[1-[2-fluoro-4-(propylaminomethyl)phenyl]piperidin-3-yl]methanol
CID 43590500
7-[4-(ethylaminomethyl)-2-fluorophenyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79096421
1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-3-ol
CID 81148887
[5-chloro-2-(3-methoxy-4-methylpiperidin-1-yl)phenyl]methanol
CID 102959940

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]methyl]ethanamine (CID 102961339) is N-[[3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]methyl]ethanamine is CCNCc1ccc(N2CCC(C)C(OC)C2)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]methyl]ethanamine?
The InChIKey is WTBRBPPPAHJKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O/c1-4-18-10-13-5-6-15(14(17)9-13)19-8-7-12(2)16(11-19)20-3/h5-6,9,12,16,18H,4,7-8,10-11H2,1-3H3.
What are the key properties of N-[[3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]methyl]ethanamine?
N-[[3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]methyl]ethanamine has a molecular weight of 280.39 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]methyl]ethanamine is sourced from PubChem (CID 102961339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).