(1R,2S)-2-(tert-butylamino)-1-(2,5-dimethoxyphenyl)propan-1-ol;hydrochloride

C15H26ClNO3 — CID 6602683

IUPAC(1R,2S)-2-(tert-butylamino)-1-(2,5-dimethoxyphenyl)propan-1-ol;hydrochloride
SMILESCOc1ccc(OC)c([C@@H](O)[C@H](C)NC(C)(C)C)c1.Cl
InChIInChI=1S/C15H25NO3.ClH/c1-10(16-15(2,3)4)14(17)12-9-11(18-5)7-8-13(12)19-6;/h7-10,14,16-17H,1-6H3;1H/t10-,14-;/m0./s1
InChIKeyURPAECSKKQLCII-LPJGFKLNSA-N
MW303.83 g/mol
LogP2.94
Rot. Bonds5

About (1R,2S)-2-(tert-butylamino)-1-(2,5-dimethoxyphenyl)propan-1-ol;hydrochloride

(1R,2S)-2-(tert-butylamino)-1-(2,5-dimethoxyphenyl)propan-1-ol;hydrochloride (PubChem CID 6602683) has the molecular formula C15H26ClNO3 and a molecular weight of 303.83 g/mol. Its IUPAC name is (1R,2S)-2-(tert-butylamino)-1-(2,5-dimethoxyphenyl)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-2-(tert-butylamino)-1-(2,5-dimethoxyphenyl)propan-1-ol;hydrochloride
PubChem CID6602683
Molecular FormulaC15H26ClNO3
Molecular Weight303.83 g/mol
Exact Mass303.16
IUPAC Name(1R,2S)-2-(tert-butylamino)-1-(2,5-dimethoxyphenyl)propan-1-ol;hydrochloride
SMILESCOc1ccc(OC)c([C@@H](O)[C@H](C)NC(C)(C)C)c1.Cl
InChIInChI=1S/C15H25NO3.ClH/c1-10(16-15(2,3)4)14(17)12-9-11(18-5)7-8-13(12)19-6;/h7-10,14,16-17H,1-6H3;1H/t10-,14-;/m0./s1
InChIKeyURPAECSKKQLCII-LPJGFKLNSA-N
XLogP2.94
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-(tert-butylamino)-1-(2,5-dimethoxyphenyl)propan-1-ol;hydrochloride?
The IUPAC name of (1R,2S)-2-(tert-butylamino)-1-(2,5-dimethoxyphenyl)propan-1-ol;hydrochloride (CID 6602683) is (1R,2S)-2-(tert-butylamino)-1-(2,5-dimethoxyphenyl)propan-1-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-2-(tert-butylamino)-1-(2,5-dimethoxyphenyl)propan-1-ol;hydrochloride?
The canonical SMILES for (1R,2S)-2-(tert-butylamino)-1-(2,5-dimethoxyphenyl)propan-1-ol;hydrochloride is COc1ccc(OC)c([C@@H](O)[C@H](C)NC(C)(C)C)c1.Cl.
What is the InChIKey of (1R,2S)-2-(tert-butylamino)-1-(2,5-dimethoxyphenyl)propan-1-ol;hydrochloride?
The InChIKey is URPAECSKKQLCII-LPJGFKLNSA-N. The full InChI is InChI=1S/C15H25NO3.ClH/c1-10(16-15(2,3)4)14(17)12-9-11(18-5)7-8-13(12)19-6;/h7-10,14,16-17H,1-6H3;1H/t10-,14-;/m0./s1.
What are the key properties of (1R,2S)-2-(tert-butylamino)-1-(2,5-dimethoxyphenyl)propan-1-ol;hydrochloride?
(1R,2S)-2-(tert-butylamino)-1-(2,5-dimethoxyphenyl)propan-1-ol;hydrochloride has a molecular weight of 303.83 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-(tert-butylamino)-1-(2,5-dimethoxyphenyl)propan-1-ol;hydrochloride is sourced from PubChem (CID 6602683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).