(1S,2R)-1-amino-1-(6-chloro-1,3-benzodioxol-5-yl)hexan-2-ol

C13H18ClNO3 — CID 171271368

IUPAC(1S,2R)-1-amino-1-(6-chloro-1,3-benzodioxol-5-yl)hexan-2-ol
SMILESCCCC[C@@H](O)[C@@H](N)c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C13H18ClNO3/c1-2-3-4-10(16)13(15)8-5-11-12(6-9(8)14)18-7-17-11/h5-6,10,13,16H,2-4,7,15H2,1H3/t10-,13+/m1/s1
InChIKeyGBVPOQCBFQMARP-MFKMUULPSA-N
MW271.74 g/mol
LogP2.62
Rot. Bonds5

About (1S,2R)-1-amino-1-(6-chloro-1,3-benzodioxol-5-yl)hexan-2-ol

(1S,2R)-1-amino-1-(6-chloro-1,3-benzodioxol-5-yl)hexan-2-ol (PubChem CID 171271368) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(6-chloro-1,3-benzodioxol-5-yl)hexan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(6-chloro-1,3-benzodioxol-5-yl)hexan-2-ol
PubChem CID171271368
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name(1S,2R)-1-amino-1-(6-chloro-1,3-benzodioxol-5-yl)hexan-2-ol
SMILESCCCC[C@@H](O)[C@@H](N)c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C13H18ClNO3/c1-2-3-4-10(16)13(15)8-5-11-12(6-9(8)14)18-7-17-11/h5-6,10,13,16H,2-4,7,15H2,1H3/t10-,13+/m1/s1
InChIKeyGBVPOQCBFQMARP-MFKMUULPSA-N
XLogP2.62
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R)-1-amino-1-(6-chloro-1,3-benzodioxol-5-yl)-5-methylhexan-2-ol;hydrochloride
CID 171271371
(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)hexan-2-ol
CID 171263598
1-(6-chloro-1,3-benzodioxol-5-yl)butan-1-ol
CID 83988195
1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 83988194
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-amine;hydrochloride
CID 171215133
(1R,2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyclopentylethanol
CID 171271354
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-propylpentan-1-amine
CID 82985278
1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pentyl]piperazine
CID 171309691
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4-methylpentan-1-amine;hydrochloride
CID 171215167
ethyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171234805
1,3-diamino-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-ol
CID 116942599
(1S,2R)-1-amino-1-(2-bromo-5-chlorophenyl)hexan-2-ol
CID 171267713

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(6-chloro-1,3-benzodioxol-5-yl)hexan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(6-chloro-1,3-benzodioxol-5-yl)hexan-2-ol (CID 171271368) is (1S,2R)-1-amino-1-(6-chloro-1,3-benzodioxol-5-yl)hexan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(6-chloro-1,3-benzodioxol-5-yl)hexan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(6-chloro-1,3-benzodioxol-5-yl)hexan-2-ol is CCCC[C@@H](O)[C@@H](N)c1cc2c(cc1Cl)OCO2.
What is the InChIKey of (1S,2R)-1-amino-1-(6-chloro-1,3-benzodioxol-5-yl)hexan-2-ol?
The InChIKey is GBVPOQCBFQMARP-MFKMUULPSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-2-3-4-10(16)13(15)8-5-11-12(6-9(8)14)18-7-17-11/h5-6,10,13,16H,2-4,7,15H2,1H3/t10-,13+/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-(6-chloro-1,3-benzodioxol-5-yl)hexan-2-ol?
(1S,2R)-1-amino-1-(6-chloro-1,3-benzodioxol-5-yl)hexan-2-ol has a molecular weight of 271.74 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(6-chloro-1,3-benzodioxol-5-yl)hexan-2-ol is sourced from PubChem (CID 171271368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).