(2R)-1-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol

C22H28FNO3 — CID 124824639

About (2R)-1-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol

(2R)-1-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol (PubChem CID 124824639) has the molecular formula C22H28FNO3 and a molecular weight of 373.47 g/mol. Its IUPAC name is (2R)-1-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
• PubChem CID: 124824639
• Molecular Formula: C22H28FNO3
• Molecular Weight: 373.47 g/mol
• Exact Mass: 373.21
• IUPAC Name: (2R)-1-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
• SMILES: COc1ccc([C@H](C)NC[C@@H](O)CO[C@H]2CCCc3ccccc32)cc1F
• InChI: InChI=1S/C22H28FNO3/c1-15(17-10-11-22(26-2)20(23)12-17)24-13-18(25)14-27-21-9-5-7-16-6-3-4-8-19(16)21/h3-4,6,8,10-12,15,18,21,24-25H,5,7,9,13-14H2,1-2H3/t15-,18+,21-/m0/s1
• InChIKey: KPCJFBUWSHCIGF-KLHJMIIUSA-N
• XLogP: 3.94
• TPSA: 50.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.47
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol?

The IUPAC name of (2R)-1-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol (CID 124824639) is (2R)-1-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol.

What is the SMILES notation for (2R)-1-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol?

The canonical SMILES for (2R)-1-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol is COc1ccc([C@H](C)NC[C@@H](O)CO[C@H]2CCCc3ccccc32)cc1F.

What is the InChIKey of (2R)-1-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol?

The InChIKey is KPCJFBUWSHCIGF-KLHJMIIUSA-N. The full InChI is InChI=1S/C22H28FNO3/c1-15(17-10-11-22(26-2)20(23)12-17)24-13-18(25)14-27-21-9-5-7-16-6-3-4-8-19(16)21/h3-4,6,8,10-12,15,18,21,24-25H,5,7,9,13-14H2,1-2H3/t15-,18+,21-/m0/s1.

What are the key properties of (2R)-1-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol?

(2R)-1-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol has a molecular weight of 373.47 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol is sourced from PubChem (CID 124824639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).