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

C23H29NO6 — CID 11957700

IUPAC(2S)-1-(2-ethylphenoxy)-3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]propan-2-ol;oxalic acid
SMILESCCc1ccccc1OC[C@@H](O)CN[C@H]1CCc2ccccc2C1.O=C(O)C(=O)O
InChIInChI=1S/C21H27NO2.C2H2O4/c1-2-16-7-5-6-10-21(16)24-15-20(23)14-22-19-12-11-17-8-3-4-9-18(17)13-19;3-1(4)2(5)6/h3-10,19-20,22-23H,2,11-15H2,1H3;(H,3,4)(H,5,6)/t19-,20-;/m0./s1
InChIKeyHTEVEFDMFBMFEI-FKLPMGAJSA-N
MW415.49 g/mol
LogP2.29
Rot. Bonds7

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

(2S)-1-(2-ethylphenoxy)-3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]propan-2-ol;oxalic acid (PubChem CID 11957700) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is (2S)-1-(2-ethylphenoxy)-3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]propan-2-ol;oxalic acid.

Molecular Properties

Compound Name(2S)-1-(2-ethylphenoxy)-3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]propan-2-ol;oxalic acid
PubChem CID11957700
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name(2S)-1-(2-ethylphenoxy)-3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]propan-2-ol;oxalic acid
SMILESCCc1ccccc1OC[C@@H](O)CN[C@H]1CCc2ccccc2C1.O=C(O)C(=O)O
InChIInChI=1S/C21H27NO2.C2H2O4/c1-2-16-7-5-6-10-21(16)24-15-20(23)14-22-19-12-11-17-8-3-4-9-18(17)13-19;3-1(4)2(5)6/h3-10,19-20,22-23H,2,11-15H2,1H3;(H,3,4)(H,5,6)/t19-,20-;/m0./s1
InChIKeyHTEVEFDMFBMFEI-FKLPMGAJSA-N
XLogP2.29
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-ethylphenoxy)-3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]propan-2-ol;oxalic acid?
The IUPAC name of (2S)-1-(2-ethylphenoxy)-3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]propan-2-ol;oxalic acid (CID 11957700) is (2S)-1-(2-ethylphenoxy)-3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]propan-2-ol;oxalic acid.
What is the SMILES notation for (2S)-1-(2-ethylphenoxy)-3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]propan-2-ol;oxalic acid?
The canonical SMILES for (2S)-1-(2-ethylphenoxy)-3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]propan-2-ol;oxalic acid is CCc1ccccc1OC[C@@H](O)CN[C@H]1CCc2ccccc2C1.O=C(O)C(=O)O.
What is the InChIKey of (2S)-1-(2-ethylphenoxy)-3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]propan-2-ol;oxalic acid?
The InChIKey is HTEVEFDMFBMFEI-FKLPMGAJSA-N. The full InChI is InChI=1S/C21H27NO2.C2H2O4/c1-2-16-7-5-6-10-21(16)24-15-20(23)14-22-19-12-11-17-8-3-4-9-18(17)13-19;3-1(4)2(5)6/h3-10,19-20,22-23H,2,11-15H2,1H3;(H,3,4)(H,5,6)/t19-,20-;/m0./s1.
What are the key properties of (2S)-1-(2-ethylphenoxy)-3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]propan-2-ol;oxalic acid?
(2S)-1-(2-ethylphenoxy)-3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]propan-2-ol;oxalic acid has a molecular weight of 415.49 g/mol, XLogP of 2.29, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-ethylphenoxy)-3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]propan-2-ol;oxalic acid is sourced from PubChem (CID 11957700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).