2-[(1R,2S)-1-amino-2-hydroxyhexyl]-3,5-dichlorophenol;hydrochloride

C12H18Cl3NO2 — CID 171265912

IUPAC2-[(1R,2S)-1-amino-2-hydroxyhexyl]-3,5-dichlorophenol;hydrochloride
SMILESCCCC[C@H](O)[C@H](N)c1c(O)cc(Cl)cc1Cl.Cl
InChIInChI=1S/C12H17Cl2NO2.ClH/c1-2-3-4-9(16)12(15)11-8(14)5-7(13)6-10(11)17;/h5-6,9,12,16-17H,2-4,15H2,1H3;1H/t9-,12-;/m0./s1
InChIKeyNAWNFQAWDFEGKW-CSDGMEMJSA-N
MW314.64 g/mol
LogP3.67
Rot. Bonds5

About 2-[(1R,2S)-1-amino-2-hydroxyhexyl]-3,5-dichlorophenol;hydrochloride

2-[(1R,2S)-1-amino-2-hydroxyhexyl]-3,5-dichlorophenol;hydrochloride (PubChem CID 171265912) has the molecular formula C12H18Cl3NO2 and a molecular weight of 314.64 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-hydroxyhexyl]-3,5-dichlorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-hydroxyhexyl]-3,5-dichlorophenol;hydrochloride
PubChem CID171265912
Molecular FormulaC12H18Cl3NO2
Molecular Weight314.64 g/mol
Exact Mass313.04
IUPAC Name2-[(1R,2S)-1-amino-2-hydroxyhexyl]-3,5-dichlorophenol;hydrochloride
SMILESCCCC[C@H](O)[C@H](N)c1c(O)cc(Cl)cc1Cl.Cl
InChIInChI=1S/C12H17Cl2NO2.ClH/c1-2-3-4-9(16)12(15)11-8(14)5-7(13)6-10(11)17;/h5-6,9,12,16-17H,2-4,15H2,1H3;1H/t9-,12-;/m0./s1
InChIKeyNAWNFQAWDFEGKW-CSDGMEMJSA-N
XLogP3.67
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.64
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(1R,2S)-1-amino-1-(4-chloro-2,6-difluorophenyl)hexan-2-ol;hydrochloride
CID 171264386
4-[(1S,2R)-1-amino-2-hydroxyhexyl]-2-chlorophenol;hydrochloride
CID 171267478
(1R,2S)-1-amino-1-(3-chloro-2,6-difluorophenyl)hexan-2-ol;hydrochloride
CID 171263824
2-[(1S,2R)-1-amino-2-hydroxypropyl]-3,5-dichlorophenol
CID 131173726
4-[(1R,2S)-1-amino-2-hydroxyhexyl]-3,5-dimethoxyphenol;hydrochloride
CID 171263081
5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol;hydrochloride
CID 171266833
2-[(1R)-1-aminopentyl]-4,6-dichlorophenol;hydrochloride
CID 171197707
(1R,2S)-1-amino-1-(2,3,5-trichlorophenyl)pentan-2-ol;hydrochloride
CID 171265212
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
2-[(1R)-1-aminopentyl]-4,6-dichlorophenol
CID 171197706
(1R,2S)-1-amino-1-(3,5-dichlorophenyl)pentan-2-ol;hydrochloride
CID 171160232

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxyhexyl]-3,5-dichlorophenol;hydrochloride?
The IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxyhexyl]-3,5-dichlorophenol;hydrochloride (CID 171265912) is 2-[(1R,2S)-1-amino-2-hydroxyhexyl]-3,5-dichlorophenol;hydrochloride.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-hydroxyhexyl]-3,5-dichlorophenol;hydrochloride?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-hydroxyhexyl]-3,5-dichlorophenol;hydrochloride is CCCC[C@H](O)[C@H](N)c1c(O)cc(Cl)cc1Cl.Cl.
What is the InChIKey of 2-[(1R,2S)-1-amino-2-hydroxyhexyl]-3,5-dichlorophenol;hydrochloride?
The InChIKey is NAWNFQAWDFEGKW-CSDGMEMJSA-N. The full InChI is InChI=1S/C12H17Cl2NO2.ClH/c1-2-3-4-9(16)12(15)11-8(14)5-7(13)6-10(11)17;/h5-6,9,12,16-17H,2-4,15H2,1H3;1H/t9-,12-;/m0./s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-hydroxyhexyl]-3,5-dichlorophenol;hydrochloride?
2-[(1R,2S)-1-amino-2-hydroxyhexyl]-3,5-dichlorophenol;hydrochloride has a molecular weight of 314.64 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-1-amino-2-hydroxyhexyl]-3,5-dichlorophenol;hydrochloride is sourced from PubChem (CID 171265912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).