(1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride

C15H26ClNO3 — CID 171237411

IUPAC(1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride
SMILESCOc1ccc([C@@H](O)C[C@@H](N)C(C)(C)C)cc1OC.Cl
InChIInChI=1S/C15H25NO3.ClH/c1-15(2,3)14(16)9-11(17)10-6-7-12(18-4)13(8-10)19-5;/h6-8,11,14,17H,9,16H2,1-5H3;1H/t11-,14+;/m0./s1
InChIKeyOEFYMZDBQUBNRV-YECZQDJWSA-N
MW303.83 g/mol
LogP2.92
Rot. Bonds5

About (1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride

(1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride (PubChem CID 171237411) has the molecular formula C15H26ClNO3 and a molecular weight of 303.83 g/mol. Its IUPAC name is (1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride.

Molecular Properties

Compound Name(1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride
PubChem CID171237411
Molecular FormulaC15H26ClNO3
Molecular Weight303.83 g/mol
Exact Mass303.16
IUPAC Name(1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride
SMILESCOc1ccc([C@@H](O)C[C@@H](N)C(C)(C)C)cc1OC.Cl
InChIInChI=1S/C15H25NO3.ClH/c1-15(2,3)14(16)9-11(17)10-6-7-12(18-4)13(8-10)19-5;/h6-8,11,14,17H,9,16H2,1-5H3;1H/t11-,14+;/m0./s1
InChIKeyOEFYMZDBQUBNRV-YECZQDJWSA-N
XLogP2.92
TPSA64.71 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 ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1R,3R)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2-methoxyphenol;hydrochloride
CID 171237715
5-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2-methoxyphenol;hydrochloride
CID 171237103
(1S,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237077
(1R,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237871
(1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237565
(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethanol;hydrochloride
CID 163203583
1-(3,4-dimethoxyphenyl)-3-methylbutan-1-ol
CID 58450006
3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-ol
CID 112629915
(1R,3R)-3-amino-1-(3,5-dimethoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237725
(1R,3S)-3-amino-4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-ol
CID 171236802
(1R,3R)-3-amino-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butan-1-ol;hydrochloride
CID 171237783
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride?
The IUPAC name of (1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride (CID 171237411) is (1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride.
What is the SMILES notation for (1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride?
The canonical SMILES for (1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride is COc1ccc([C@@H](O)C[C@@H](N)C(C)(C)C)cc1OC.Cl.
What is the InChIKey of (1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride?
The InChIKey is OEFYMZDBQUBNRV-YECZQDJWSA-N. The full InChI is InChI=1S/C15H25NO3.ClH/c1-15(2,3)14(16)9-11(17)10-6-7-12(18-4)13(8-10)19-5;/h6-8,11,14,17H,9,16H2,1-5H3;1H/t11-,14+;/m0./s1.
What are the key properties of (1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride?
(1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride has a molecular weight of 303.83 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride is sourced from PubChem (CID 171237411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).