N-[1-[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethyl]propan-1-amine

C17H27FN2O — CID 64598754

IUPACN-[1-[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(N2CCC(COC)C2)c(F)c1
InChIInChI=1S/C17H27FN2O/c1-4-8-19-13(2)15-5-6-17(16(18)10-15)20-9-7-14(11-20)12-21-3/h5-6,10,13-14,19H,4,7-9,11-12H2,1-3H3
InChIKeyLJGJTYXPBBEUGI-UHFFFAOYSA-N
MW294.41 g/mol
LogP3.36
Rot. Bonds7

About N-[1-[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethyl]propan-1-amine

N-[1-[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethyl]propan-1-amine (PubChem CID 64598754) has the molecular formula C17H27FN2O and a molecular weight of 294.41 g/mol. Its IUPAC name is N-[1-[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethyl]propan-1-amine
PubChem CID64598754
Molecular FormulaC17H27FN2O
Molecular Weight294.41 g/mol
Exact Mass294.21
IUPAC NameN-[1-[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(N2CCC(COC)C2)c(F)c1
InChIInChI=1S/C17H27FN2O/c1-4-8-19-13(2)15-5-6-17(16(18)10-15)20-9-7-14(11-20)12-21-3/h5-6,10,13-14,19H,4,7-9,11-12H2,1-3H3
InChIKeyLJGJTYXPBBEUGI-UHFFFAOYSA-N
XLogP3.36
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 53.36
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-[1-[3-fluoro-4-(3-methylpiperidin-1-yl)phenyl]ethyl]propan-1-amine
CID 43284028
1-[2-fluoro-4-[1-(propylamino)ethyl]phenyl]pyrrolidine-3,4-diol
CID 106669966
N-[(1R)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]propan-1-amine
CID 29080194
N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-1-amine
CID 29080205
N-[1-[4-(3,6-dihydro-2H-pyridin-1-yl)-3-fluorophenyl]ethyl]propan-1-amine
CID 114410288
N-[[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]ethanamine
CID 64598197
1-[2-fluoro-4-[1-(propylamino)ethyl]phenyl]-3-methylpyrrolidin-3-ol
CID 103356559
N-[(1R)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]pentan-1-amine
CID 29064023
[1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]piperidin-4-yl]methanol
CID 62909344
N-[1-[3-bromo-4-(3-methoxypiperidin-1-yl)phenyl]ethyl]propan-1-amine
CID 102959023
[1-[2-fluoro-4-[1-(propylamino)ethyl]phenyl]piperidin-2-yl]methanol
CID 61406406
N-[(1S)-1-(3-fluoro-4-piperidin-1-ylphenyl)ethyl]-3-methylbutan-1-amine
CID 28963934

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethyl]propan-1-amine (CID 64598754) is N-[1-[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(N2CCC(COC)C2)c(F)c1.
What is the InChIKey of N-[1-[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethyl]propan-1-amine?
The InChIKey is LJGJTYXPBBEUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O/c1-4-8-19-13(2)15-5-6-17(16(18)10-15)20-9-7-14(11-20)12-21-3/h5-6,10,13-14,19H,4,7-9,11-12H2,1-3H3.
What are the key properties of N-[1-[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethyl]propan-1-amine?
N-[1-[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethyl]propan-1-amine has a molecular weight of 294.41 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 64598754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).