N-[[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]ethanamine

C15H23FN2O — CID 64598197

IUPACN-[[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(N2CCC(COC)C2)c(F)c1
InChIInChI=1S/C15H23FN2O/c1-3-17-9-12-4-5-15(14(16)8-12)18-7-6-13(10-18)11-19-2/h4-5,8,13,17H,3,6-7,9-11H2,1-2H3
InChIKeyQNIZXMMTUWAFML-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.41
Rot. Bonds6

About N-[[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]ethanamine

N-[[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]ethanamine (PubChem CID 64598197) has the molecular formula C15H23FN2O and a molecular weight of 266.36 g/mol. Its IUPAC name is N-[[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]ethanamine
PubChem CID64598197
Molecular FormulaC15H23FN2O
Molecular Weight266.36 g/mol
Exact Mass266.18
IUPAC NameN-[[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(N2CCC(COC)C2)c(F)c1
InChIInChI=1S/C15H23FN2O/c1-3-17-9-12-4-5-15(14(16)8-12)18-7-6-13(10-18)11-19-2/h4-5,8,13,17H,3,6-7,9-11H2,1-2H3
InChIKeyQNIZXMMTUWAFML-UHFFFAOYSA-N
XLogP2.41
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.41
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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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]ethanamine (CID 64598197) is N-[[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]ethanamine is CCNCc1ccc(N2CCC(COC)C2)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]ethanamine?
The InChIKey is QNIZXMMTUWAFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O/c1-3-17-9-12-4-5-15(14(16)8-12)18-7-6-13(10-18)11-19-2/h4-5,8,13,17H,3,6-7,9-11H2,1-2H3.
What are the key properties of N-[[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]ethanamine?
N-[[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]ethanamine has a molecular weight of 266.36 g/mol, XLogP of 2.41, 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-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]ethanamine is sourced from PubChem (CID 64598197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).