(1S,2R)-1-amino-1-(4-propan-2-yloxyphenyl)hexan-2-ol;hydrochloride

C15H26ClNO2 — CID 171270024

IUPAC(1S,2R)-1-amino-1-(4-propan-2-yloxyphenyl)hexan-2-ol;hydrochloride
SMILESCCCC[C@@H](O)[C@@H](N)c1ccc(OC(C)C)cc1.Cl
InChIInChI=1S/C15H25NO2.ClH/c1-4-5-6-14(17)15(16)12-7-9-13(10-8-12)18-11(2)3;/h7-11,14-15,17H,4-6,16H2,1-3H3;1H/t14-,15+;/m1./s1
InChIKeyCQGGNTFQMAHPOY-LIOBNPLQSA-N
MW287.83 g/mol
LogP3.45
Rot. Bonds7

About (1S,2R)-1-amino-1-(4-propan-2-yloxyphenyl)hexan-2-ol;hydrochloride

(1S,2R)-1-amino-1-(4-propan-2-yloxyphenyl)hexan-2-ol;hydrochloride (PubChem CID 171270024) has the molecular formula C15H26ClNO2 and a molecular weight of 287.83 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(4-propan-2-yloxyphenyl)hexan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(4-propan-2-yloxyphenyl)hexan-2-ol;hydrochloride
PubChem CID171270024
Molecular FormulaC15H26ClNO2
Molecular Weight287.83 g/mol
Exact Mass287.17
IUPAC Name(1S,2R)-1-amino-1-(4-propan-2-yloxyphenyl)hexan-2-ol;hydrochloride
SMILESCCCC[C@@H](O)[C@@H](N)c1ccc(OC(C)C)cc1.Cl
InChIInChI=1S/C15H25NO2.ClH/c1-4-5-6-14(17)15(16)12-7-9-13(10-8-12)18-11(2)3;/h7-11,14-15,17H,4-6,16H2,1-3H3;1H/t14-,15+;/m1./s1
InChIKeyCQGGNTFQMAHPOY-LIOBNPLQSA-N
XLogP3.45
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.83
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R)-1-amino-1-(4-iodophenyl)hexan-2-ol;hydrochloride
CID 171267629
1-(4-propan-2-yloxyphenyl)butan-1-ol
CID 22486858
(1R,2S)-1-amino-3,3-dimethyl-1-(4-propan-2-yloxyphenyl)butan-2-ol;hydrochloride
CID 171264340
(1S,2R)-1-amino-3,3-dimethyl-1-(4-propan-2-yloxyphenyl)butan-2-ol;hydrochloride
CID 171270016
(1S,2R)-1-amino-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-2-ol;hydrochloride
CID 171268865
5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol;hydrochloride
CID 171266833
4-[(1S,2R)-1-amino-2-hydroxypentyl]phenol
CID 171162104
(1S,2R)-2-amino-1-cyclopropyl-2-(4-propan-2-yloxyphenyl)ethanol
CID 171264329
(1R)-2,2-difluoro-1-(4-propan-2-yloxyphenyl)ethanamine
CID 28973362
4-[(1S,2R)-1-amino-2-hydroxyhexyl]-2-chlorophenol;hydrochloride
CID 171267478
5-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,3-diol
CID 171261146
5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol
CID 171266832

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(4-propan-2-yloxyphenyl)hexan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-(4-propan-2-yloxyphenyl)hexan-2-ol;hydrochloride (CID 171270024) is (1S,2R)-1-amino-1-(4-propan-2-yloxyphenyl)hexan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-(4-propan-2-yloxyphenyl)hexan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-(4-propan-2-yloxyphenyl)hexan-2-ol;hydrochloride is CCCC[C@@H](O)[C@@H](N)c1ccc(OC(C)C)cc1.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-(4-propan-2-yloxyphenyl)hexan-2-ol;hydrochloride?
The InChIKey is CQGGNTFQMAHPOY-LIOBNPLQSA-N. The full InChI is InChI=1S/C15H25NO2.ClH/c1-4-5-6-14(17)15(16)12-7-9-13(10-8-12)18-11(2)3;/h7-11,14-15,17H,4-6,16H2,1-3H3;1H/t14-,15+;/m1./s1.
What are the key properties of (1S,2R)-1-amino-1-(4-propan-2-yloxyphenyl)hexan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-(4-propan-2-yloxyphenyl)hexan-2-ol;hydrochloride has a molecular weight of 287.83 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(4-propan-2-yloxyphenyl)hexan-2-ol;hydrochloride is sourced from PubChem (CID 171270024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).