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

C22H28ClFN2O — CID 118939122

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

1-[4-[[(4S)-6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine;hydrochloride (PubChem CID 118939122) has the molecular formula C22H28ClFN2O and a molecular weight of 390.93 g/mol. Its IUPAC name is 1-[4-[[(4S)-6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine;hydrochloride.

Molecular Properties

• Compound Name: 1-[4-[[(4S)-6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine;hydrochloride
• PubChem CID: 118939122
• Molecular Formula: C22H28ClFN2O
• Molecular Weight: 390.93 g/mol
• Exact Mass: 390.19
• IUPAC Name: 1-[4-[[(4S)-6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine;hydrochloride
• SMILES: CC(N)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@H](F)C2)cc1.Cl
• InChI: InChI=1S/C22H27FN2O.ClH/c1-15(24)18-6-4-16(5-7-18)11-25-12-19-8-9-20(26-14-17-2-3-17)10-21(19)22(23)13-25;/h4-10,15,17,22H,2-3,11-14,24H2,1H3;1H/t15?,22-;/m1./s1
• InChIKey: DEKMZMSUBFIIDJ-WQZSEIDWSA-N
• XLogP: 4.94
• TPSA: 38.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.93
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(4S)-6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine;hydrochloride?

The IUPAC name of 1-[4-[[(4S)-6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine;hydrochloride (CID 118939122) is 1-[4-[[(4S)-6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine;hydrochloride.

What is the SMILES notation for 1-[4-[[(4S)-6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine;hydrochloride?

The canonical SMILES for 1-[4-[[(4S)-6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine;hydrochloride is CC(N)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@H](F)C2)cc1.Cl.

What is the InChIKey of 1-[4-[[(4S)-6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine;hydrochloride?

The InChIKey is DEKMZMSUBFIIDJ-WQZSEIDWSA-N. The full InChI is InChI=1S/C22H27FN2O.ClH/c1-15(24)18-6-4-16(5-7-18)11-25-12-19-8-9-20(26-14-17-2-3-17)10-21(19)22(23)13-25;/h4-10,15,17,22H,2-3,11-14,24H2,1H3;1H/t15?,22-;/m1./s1.

What are the key properties of 1-[4-[[(4S)-6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine;hydrochloride?

1-[4-[[(4S)-6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine;hydrochloride has a molecular weight of 390.93 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(4S)-6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine;hydrochloride is sourced from PubChem (CID 118939122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).