(1S)-1-[4-[[6-[(2-fluoro-2-methylcyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine

C23H29FN2O — CID 166719100

IUPAC(1S)-1-[4-[[6-[(2-fluoro-2-methylcyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine
SMILESC[C@H](N)c1ccc(CN2CCc3cc(OCC4CC4(C)F)ccc3C2)cc1
InChIInChI=1S/C23H29FN2O/c1-16(25)18-5-3-17(4-6-18)13-26-10-9-19-11-22(8-7-20(19)14-26)27-15-21-12-23(21,2)24/h3-8,11,16,21H,9-10,12-15,25H2,1-2H3/t16-,21?,23?/m0/s1
InChIKeyGMFVTFBNKYKYCW-ULKQQTICSA-N
MW368.50 g/mol
LogP4.39
Rot. Bonds6

About (1S)-1-[4-[[6-[(2-fluoro-2-methylcyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine

(1S)-1-[4-[[6-[(2-fluoro-2-methylcyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine (PubChem CID 166719100) has the molecular formula C23H29FN2O and a molecular weight of 368.50 g/mol. Its IUPAC name is (1S)-1-[4-[[6-[(2-fluoro-2-methylcyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-[[6-[(2-fluoro-2-methylcyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine
PubChem CID166719100
Molecular FormulaC23H29FN2O
Molecular Weight368.50 g/mol
Exact Mass368.23
IUPAC Name(1S)-1-[4-[[6-[(2-fluoro-2-methylcyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine
SMILESC[C@H](N)c1ccc(CN2CCc3cc(OCC4CC4(C)F)ccc3C2)cc1
InChIInChI=1S/C23H29FN2O/c1-16(25)18-5-3-17(4-6-18)13-26-10-9-19-11-22(8-7-20(19)14-26)27-15-21-12-23(21,2)24/h3-8,11,16,21H,9-10,12-15,25H2,1-2H3/t16-,21?,23?/m0/s1
InChIKeyGMFVTFBNKYKYCW-ULKQQTICSA-N
XLogP4.39
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[[6-[(2-fluoro-2-methylcyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine?
The IUPAC name of (1S)-1-[4-[[6-[(2-fluoro-2-methylcyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine (CID 166719100) is (1S)-1-[4-[[6-[(2-fluoro-2-methylcyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-[[6-[(2-fluoro-2-methylcyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-[[6-[(2-fluoro-2-methylcyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine is C[C@H](N)c1ccc(CN2CCc3cc(OCC4CC4(C)F)ccc3C2)cc1.
What is the InChIKey of (1S)-1-[4-[[6-[(2-fluoro-2-methylcyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine?
The InChIKey is GMFVTFBNKYKYCW-ULKQQTICSA-N. The full InChI is InChI=1S/C23H29FN2O/c1-16(25)18-5-3-17(4-6-18)13-26-10-9-19-11-22(8-7-20(19)14-26)27-15-21-12-23(21,2)24/h3-8,11,16,21H,9-10,12-15,25H2,1-2H3/t16-,21?,23?/m0/s1.
What are the key properties of (1S)-1-[4-[[6-[(2-fluoro-2-methylcyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine?
(1S)-1-[4-[[6-[(2-fluoro-2-methylcyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine has a molecular weight of 368.50 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[[6-[(2-fluoro-2-methylcyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine is sourced from PubChem (CID 166719100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).