1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]-N-methylmethanamine

C17H25FN2 — CID 43620568

IUPAC1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]-N-methylmethanamine
SMILESCNCc1cc(F)ccc1N1CCC2CCCCC2C1
InChIInChI=1S/C17H25FN2/c1-19-11-15-10-16(18)6-7-17(15)20-9-8-13-4-2-3-5-14(13)12-20/h6-7,10,13-14,19H,2-5,8-9,11-12H2,1H3
InChIKeyHHRVECNKKIYATI-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.56
Rot. Bonds3

About 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]-N-methylmethanamine

1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]-N-methylmethanamine (PubChem CID 43620568) has the molecular formula C17H25FN2 and a molecular weight of 276.40 g/mol. Its IUPAC name is 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]-N-methylmethanamine
PubChem CID43620568
Molecular FormulaC17H25FN2
Molecular Weight276.40 g/mol
Exact Mass276.20
IUPAC Name1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]-N-methylmethanamine
SMILESCNCc1cc(F)ccc1N1CCC2CCCCC2C1
InChIInChI=1S/C17H25FN2/c1-19-11-15-10-16(18)6-7-17(15)20-9-8-13-4-2-3-5-14(13)12-20/h6-7,10,13-14,19H,2-5,8-9,11-12H2,1H3
InChIKeyHHRVECNKKIYATI-UHFFFAOYSA-N
XLogP3.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]ethanamine
CID 63782238
1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)phenyl]-N-methylmethanamine
CID 43620591
1-[2-(3-ethylpyrrolidin-1-yl)-5-fluorophenyl]-N-methylmethanamine
CID 113418178
N-[[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluorophenyl]methyl]cyclopropanamine
CID 115560640
1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-methylmethanamine
CID 43313848
6-[2-(chloromethyl)-4-fluorophenyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 81198623
N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methyl]ethanamine
CID 43620596
1-[2-(4,4-diethylpiperidin-1-yl)-5-fluorophenyl]-N-methylmethanamine
CID 63158482
[1-[4-fluoro-2-(methylaminomethyl)phenyl]pyrrolidin-2-yl]methanol
CID 61411386
1-[5-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]-N-methylmethanamine
CID 114852856
[1-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]pyrrolidin-3-yl]methanol
CID 112626558
N-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-2-amine
CID 43620593

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]-N-methylmethanamine?
The IUPAC name of 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]-N-methylmethanamine (CID 43620568) is 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]-N-methylmethanamine is CNCc1cc(F)ccc1N1CCC2CCCCC2C1.
What is the InChIKey of 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]-N-methylmethanamine?
The InChIKey is HHRVECNKKIYATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2/c1-19-11-15-10-16(18)6-7-17(15)20-9-8-13-4-2-3-5-14(13)12-20/h6-7,10,13-14,19H,2-5,8-9,11-12H2,1H3.
What are the key properties of 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]-N-methylmethanamine?
1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]-N-methylmethanamine has a molecular weight of 276.40 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]-N-methylmethanamine is sourced from PubChem (CID 43620568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).