3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)propan-1-amine

C18H27FN2 — CID 62643280

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)propan-1-amine
SMILESNC(CCN1CCC2CCCCC2C1)c1cccc(F)c1
InChIInChI=1S/C18H27FN2/c19-17-7-3-6-15(12-17)18(20)9-11-21-10-8-14-4-1-2-5-16(14)13-21/h3,6-7,12,14,16,18H,1-2,4-5,8-11,13,20H2
InChIKeyMIJWNEIQSLEPHO-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.73
Rot. Bonds4

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)propan-1-amine

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)propan-1-amine (PubChem CID 62643280) has the molecular formula C18H27FN2 and a molecular weight of 290.43 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)propan-1-amine.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)propan-1-amine
PubChem CID62643280
Molecular FormulaC18H27FN2
Molecular Weight290.43 g/mol
Exact Mass290.22
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)propan-1-amine
SMILESNC(CCN1CCC2CCCCC2C1)c1cccc(F)c1
InChIInChI=1S/C18H27FN2/c19-17-7-3-6-15(12-17)18(20)9-11-21-10-8-14-4-1-2-5-16(14)13-21/h3,6-7,12,14,16,18H,1-2,4-5,8-11,13,20H2
InChIKeyMIJWNEIQSLEPHO-UHFFFAOYSA-N
XLogP3.73
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-fluorophenyl)-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 62643218
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-fluorophenyl)propan-1-amine
CID 63151563
1-(3-fluorophenyl)-3-[3-(methoxymethyl)piperidin-1-yl]propan-1-amine
CID 106589034
3-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-(3-fluorophenyl)propan-1-amine
CID 62643133
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-fluorophenyl)ethanamine
CID 107522123
1-(3-fluorophenyl)-2-(3-piperidin-1-ylpyrrolidin-1-yl)ethanamine
CID 107521089
3-(4-butan-2-ylpiperazin-1-yl)-1-(3-fluorophenyl)propan-1-amine
CID 62774063
1-[3-amino-3-(3-fluorophenyl)propyl]-4-methylpiperidin-4-ol
CID 81114930
1-(3-fluorophenyl)-3-(2,2,6,6-tetramethylmorpholin-4-yl)propan-1-amine
CID 102745807
1-(3-fluorophenyl)-2-(4-methylazepan-1-yl)ethanamine
CID 107521219
[1-[3-amino-3-(3-fluorophenyl)propyl]-3-methylpyrrolidin-2-yl]methanol
CID 102789596
1-[3-amino-3-(3-methylphenyl)propyl]pyrrolidin-3-ol
CID 62941921

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)propan-1-amine?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)propan-1-amine (CID 62643280) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)propan-1-amine.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)propan-1-amine?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)propan-1-amine is NC(CCN1CCC2CCCCC2C1)c1cccc(F)c1.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)propan-1-amine?
The InChIKey is MIJWNEIQSLEPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2/c19-17-7-3-6-15(12-17)18(20)9-11-21-10-8-14-4-1-2-5-16(14)13-21/h3,6-7,12,14,16,18H,1-2,4-5,8-11,13,20H2.
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)propan-1-amine?
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)propan-1-amine has a molecular weight of 290.43 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)propan-1-amine is sourced from PubChem (CID 62643280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).