(1R,2S)-1-amino-1-(4-ethoxy-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride

C16H28ClNO3 — CID 171264606

IUPAC(1R,2S)-1-amino-1-(4-ethoxy-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride
SMILESCCOc1ccc([C@@H](N)[C@@H](O)CCC(C)C)cc1OC.Cl
InChIInChI=1S/C16H27NO3.ClH/c1-5-20-14-9-7-12(10-15(14)19-4)16(17)13(18)8-6-11(2)3;/h7,9-11,13,16,18H,5-6,8,17H2,1-4H3;1H/t13-,16+;/m0./s1
InChIKeyXLAOZQXJJBSWMH-MELYUZJYSA-N
MW317.86 g/mol
LogP3.31
Rot. Bonds8

About (1R,2S)-1-amino-1-(4-ethoxy-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride

(1R,2S)-1-amino-1-(4-ethoxy-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride (PubChem CID 171264606) has the molecular formula C16H28ClNO3 and a molecular weight of 317.86 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(4-ethoxy-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(4-ethoxy-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride
PubChem CID171264606
Molecular FormulaC16H28ClNO3
Molecular Weight317.86 g/mol
Exact Mass317.18
IUPAC Name(1R,2S)-1-amino-1-(4-ethoxy-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride
SMILESCCOc1ccc([C@@H](N)[C@@H](O)CCC(C)C)cc1OC.Cl
InChIInChI=1S/C16H27NO3.ClH/c1-5-20-14-9-7-12(10-15(14)19-4)16(17)13(18)8-6-11(2)3;/h7,9-11,13,16,18H,5-6,8,17H2,1-4H3;1H/t13-,16+;/m0./s1
InChIKeyXLAOZQXJJBSWMH-MELYUZJYSA-N
XLogP3.31
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.86
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S)-1-amino-1-(4-chloro-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171264476
(1S,2R)-1-amino-1-(3,4-dimethoxyphenyl)pentan-2-ol;hydrochloride
CID 171162200
(1S,2R)-1-amino-1-(4-ethoxy-3-methoxyphenyl)-3-phenylpropan-2-ol
CID 171270282
(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylbutan-1-amine
CID 171210844
(1R)-1-(3-ethoxy-4-methoxyphenyl)-4-methylpentan-1-amine
CID 171210846
(1R)-1-(4-ethoxy-3-methoxyphenyl)propan-1-amine;hydrochloride
CID 171212219
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-5-methylhexan-2-ol
CID 171267608
(4S)-4-amino-4-(4-ethoxy-3-methoxyphenyl)butan-1-ol;hydrochloride
CID 171231868
(1R)-1-(4-ethoxy-3-methoxyphenyl)propane-1,3-diamine
CID 171212212
2-amino-2-(4-ethoxy-3-methoxyphenyl)ethanol
CID 77128086
(1R)-1-(4-ethoxy-3-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171250432
(1R)-1-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride
CID 171210806

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(4-ethoxy-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-(4-ethoxy-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride (CID 171264606) is (1R,2S)-1-amino-1-(4-ethoxy-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-(4-ethoxy-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-(4-ethoxy-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride is CCOc1ccc([C@@H](N)[C@@H](O)CCC(C)C)cc1OC.Cl.
What is the InChIKey of (1R,2S)-1-amino-1-(4-ethoxy-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride?
The InChIKey is XLAOZQXJJBSWMH-MELYUZJYSA-N. The full InChI is InChI=1S/C16H27NO3.ClH/c1-5-20-14-9-7-12(10-15(14)19-4)16(17)13(18)8-6-11(2)3;/h7,9-11,13,16,18H,5-6,8,17H2,1-4H3;1H/t13-,16+;/m0./s1.
What are the key properties of (1R,2S)-1-amino-1-(4-ethoxy-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-(4-ethoxy-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride has a molecular weight of 317.86 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-(4-ethoxy-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride is sourced from PubChem (CID 171264606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).