(1S,2R)-1-amino-1-(2,3-dichlorophenyl)-5-methylhexan-2-ol;hydrochloride

C13H20Cl3NO — CID 171268023

IUPAC(1S,2R)-1-amino-1-(2,3-dichlorophenyl)-5-methylhexan-2-ol;hydrochloride
SMILESCC(C)CC[C@@H](O)[C@@H](N)c1cccc(Cl)c1Cl.Cl
InChIInChI=1S/C13H19Cl2NO.ClH/c1-8(2)6-7-11(17)13(16)9-4-3-5-10(14)12(9)15;/h3-5,8,11,13,17H,6-7,16H2,1-2H3;1H/t11-,13+;/m1./s1
InChIKeyHLBQDBGGWOVOBG-YLAFAASESA-N
MW312.67 g/mol
LogP4.21
Rot. Bonds5

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

(1S,2R)-1-amino-1-(2,3-dichlorophenyl)-5-methylhexan-2-ol;hydrochloride (PubChem CID 171268023) has the molecular formula C13H20Cl3NO and a molecular weight of 312.67 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(2,3-dichlorophenyl)-5-methylhexan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(2,3-dichlorophenyl)-5-methylhexan-2-ol;hydrochloride
PubChem CID171268023
Molecular FormulaC13H20Cl3NO
Molecular Weight312.67 g/mol
Exact Mass311.06
IUPAC Name(1S,2R)-1-amino-1-(2,3-dichlorophenyl)-5-methylhexan-2-ol;hydrochloride
SMILESCC(C)CC[C@@H](O)[C@@H](N)c1cccc(Cl)c1Cl.Cl
InChIInChI=1S/C13H19Cl2NO.ClH/c1-8(2)6-7-11(17)13(16)9-4-3-5-10(14)12(9)15;/h3-5,8,11,13,17H,6-7,16H2,1-2H3;1H/t11-,13+;/m1./s1
InChIKeyHLBQDBGGWOVOBG-YLAFAASESA-N
XLogP4.21
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.67
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R)-1-amino-1-(2,3-dichlorophenyl)-4-methylpentan-2-ol;hydrochloride
CID 171162648
(1S,2R)-1-amino-1-(2,5-dichlorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171267558
(1S,2R)-1-amino-1-(2,3-dichlorophenyl)-3-phenylpropan-2-ol
CID 171268024
(1R,2S)-1-amino-1-(2-iodophenyl)-5-methylhexan-2-ol
CID 171264246
(1R,2S)-1-amino-1-(5-chloro-2-fluorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171261683
(1R,2S)-1-amino-5-methyl-1-(4-propan-2-ylphenyl)hexan-2-ol
CID 171261237
(1R,2S)-1-amino-1-(2-amino-5-chlorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171265300
(1R,2S)-1-amino-1-(2,3-dichloro-6-fluorophenyl)-5-methylhexan-2-ol
CID 171265859
(1R,2S)-1-amino-1-(4-chloro-2-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171264584
(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171271234
(1S,2R)-1-amino-1-(2,3-dimethoxyphenyl)-5-methylhexan-2-ol
CID 171266758
(1S,2R)-1-amino-1-(4-chloro-3-fluorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171269676

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(2,3-dichlorophenyl)-5-methylhexan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-(2,3-dichlorophenyl)-5-methylhexan-2-ol;hydrochloride (CID 171268023) is (1S,2R)-1-amino-1-(2,3-dichlorophenyl)-5-methylhexan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-(2,3-dichlorophenyl)-5-methylhexan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-(2,3-dichlorophenyl)-5-methylhexan-2-ol;hydrochloride is CC(C)CC[C@@H](O)[C@@H](N)c1cccc(Cl)c1Cl.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-(2,3-dichlorophenyl)-5-methylhexan-2-ol;hydrochloride?
The InChIKey is HLBQDBGGWOVOBG-YLAFAASESA-N. The full InChI is InChI=1S/C13H19Cl2NO.ClH/c1-8(2)6-7-11(17)13(16)9-4-3-5-10(14)12(9)15;/h3-5,8,11,13,17H,6-7,16H2,1-2H3;1H/t11-,13+;/m1./s1.
What are the key properties of (1S,2R)-1-amino-1-(2,3-dichlorophenyl)-5-methylhexan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-(2,3-dichlorophenyl)-5-methylhexan-2-ol;hydrochloride has a molecular weight of 312.67 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(2,3-dichlorophenyl)-5-methylhexan-2-ol;hydrochloride is sourced from PubChem (CID 171268023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).