(2S)-1-(2-ethylphenoxy)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-ol

C21H27NO2 — CID 5311452

IUPAC(2S)-1-(2-ethylphenoxy)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-ol
SMILESCCc1ccccc1OC[C@@H](O)CN[C@H]1CCCc2ccccc21
InChIInChI=1S/C21H27NO2/c1-2-16-8-4-6-13-21(16)24-15-18(23)14-22-20-12-7-10-17-9-3-5-11-19(17)20/h3-6,8-9,11,13,18,20,22-23H,2,7,10,12,14-15H2,1H3/t18-,20-/m0/s1
InChIKeyVFDHMSXXELYMRW-ICSRJNTNSA-N
MW325.45 g/mol
LogP3.66
Rot. Bonds7

About (2S)-1-(2-ethylphenoxy)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-ol

(2S)-1-(2-ethylphenoxy)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-ol (PubChem CID 5311452) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (2S)-1-(2-ethylphenoxy)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-ethylphenoxy)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-ol
PubChem CID5311452
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name(2S)-1-(2-ethylphenoxy)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-ol
SMILESCCc1ccccc1OC[C@@H](O)CN[C@H]1CCCc2ccccc21
InChIInChI=1S/C21H27NO2/c1-2-16-8-4-6-13-21(16)24-15-18(23)14-22-20-12-7-10-17-9-3-5-11-19(17)20/h3-6,8-9,11,13,18,20,22-23H,2,7,10,12,14-15H2,1H3/t18-,20-/m0/s1
InChIKeyVFDHMSXXELYMRW-ICSRJNTNSA-N
XLogP3.66
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-1-(2-ethylphenoxy)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-ol with MolForge

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Related Compounds

Alprenolol
CID 2119
Propranolol
CID 4946
Propranolol Hydrochloride
CID 62882
Dexpropranolol
CID 21138
Dexpropranolol Hydrochloride
CID 66366
Levopropranolol
CID 91536
Alprenolol, (S)-
CID 204665
(+-)-4-Hydroxypropranolol
CID 91565
Berlafenone
CID 65691
1-((1-Methylethyl)amino)-3-(2-propylphenoxy)-2-propanol
CID 43216
SR-59230A
CID 9888075
Levopropranolol hydrochloride
CID 165193

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-ethylphenoxy)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-ol?
The IUPAC name of (2S)-1-(2-ethylphenoxy)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-ol (CID 5311452) is (2S)-1-(2-ethylphenoxy)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-(2-ethylphenoxy)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-(2-ethylphenoxy)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-ol is CCc1ccccc1OC[C@@H](O)CN[C@H]1CCCc2ccccc21.
What is the InChIKey of (2S)-1-(2-ethylphenoxy)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-ol?
The InChIKey is VFDHMSXXELYMRW-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H27NO2/c1-2-16-8-4-6-13-21(16)24-15-18(23)14-22-20-12-7-10-17-9-3-5-11-19(17)20/h3-6,8-9,11,13,18,20,22-23H,2,7,10,12,14-15H2,1H3/t18-,20-/m0/s1.
What are the key properties of (2S)-1-(2-ethylphenoxy)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-ol?
(2S)-1-(2-ethylphenoxy)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-ol has a molecular weight of 325.45 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-ethylphenoxy)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-ol is sourced from PubChem (CID 5311452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).