1-[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]-N-ethylethanamine

C18H21FN2 — CID 62205579

IUPAC1-[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(N2Cc3ccccc3C2)c(F)c1
InChIInChI=1S/C18H21FN2/c1-3-20-13(2)14-8-9-18(17(19)10-14)21-11-15-6-4-5-7-16(15)12-21/h4-10,13,20H,3,11-12H2,1-2H3
InChIKeyLININPKYOUZPAD-UHFFFAOYSA-N
MW284.38 g/mol
LogP4.02
Rot. Bonds4

About 1-[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]-N-ethylethanamine

1-[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]-N-ethylethanamine (PubChem CID 62205579) has the molecular formula C18H21FN2 and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]-N-ethylethanamine
PubChem CID62205579
Molecular FormulaC18H21FN2
Molecular Weight284.38 g/mol
Exact Mass284.17
IUPAC Name1-[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(N2Cc3ccccc3C2)c(F)c1
InChIInChI=1S/C18H21FN2/c1-3-20-13(2)14-8-9-18(17(19)10-14)21-11-15-6-4-5-7-16(15)12-21/h4-10,13,20H,3,11-12H2,1-2H3
InChIKeyLININPKYOUZPAD-UHFFFAOYSA-N
XLogP4.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanamine
CID 43284437
1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-N-ethylethanamine
CID 104959064
N-ethyl-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanamine
CID 62974667
1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]-N-ethylethanamine
CID 65281352
N-ethyl-1-[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]ethanamine
CID 43283969
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
[1-[4-[1-(ethylamino)ethyl]-2-fluorophenyl]-3-methylpyrrolidin-2-yl]methanol
CID 102781778
1-[4-[1-(ethylamino)ethyl]-2-fluorophenyl]piperidine-3-carboxamide
CID 43283894
N-ethyl-1-[3-fluoro-4-(3-methylpyrazol-1-yl)phenyl]ethanamine
CID 55078546
1-[2-fluoro-4-[1-(propylamino)ethyl]phenyl]pyrrolidine-3,4-diol
CID 106669966
N-[1-[4-(3,6-dihydro-2H-pyridin-1-yl)-3-fluorophenyl]ethyl]propan-1-amine
CID 114410288

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]-N-ethylethanamine?
The IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]-N-ethylethanamine (CID 62205579) is 1-[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]-N-ethylethanamine?
The canonical SMILES for 1-[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]-N-ethylethanamine is CCNC(C)c1ccc(N2Cc3ccccc3C2)c(F)c1.
What is the InChIKey of 1-[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]-N-ethylethanamine?
The InChIKey is LININPKYOUZPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2/c1-3-20-13(2)14-8-9-18(17(19)10-14)21-11-15-6-4-5-7-16(15)12-21/h4-10,13,20H,3,11-12H2,1-2H3.
What are the key properties of 1-[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]-N-ethylethanamine?
1-[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]-N-ethylethanamine has a molecular weight of 284.38 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]-N-ethylethanamine is sourced from PubChem (CID 62205579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).