(1S,2S)-1-[amino(hydroxy)methoxy]-1-(2,6-dichlorophenyl)hexan-2-ol

C13H19Cl2NO3 — CID 126633859

IUPAC(1S,2S)-1-[amino(hydroxy)methoxy]-1-(2,6-dichlorophenyl)hexan-2-ol
SMILESCCCC[C@H](O)[C@@H](OC(N)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H19Cl2NO3/c1-2-3-7-10(17)12(19-13(16)18)11-8(14)5-4-6-9(11)15/h4-6,10,12-13,17-18H,2-3,7,16H2,1H3/t10-,12+,13?/m0/s1
InChIKeyIFTBPDMWVWKLSY-LQNXFFKNSA-N
MW308.20 g/mol
LogP2.84
Rot. Bonds7

About (1S,2S)-1-[amino(hydroxy)methoxy]-1-(2,6-dichlorophenyl)hexan-2-ol

(1S,2S)-1-[amino(hydroxy)methoxy]-1-(2,6-dichlorophenyl)hexan-2-ol (PubChem CID 126633859) has the molecular formula C13H19Cl2NO3 and a molecular weight of 308.20 g/mol. Its IUPAC name is (1S,2S)-1-[amino(hydroxy)methoxy]-1-(2,6-dichlorophenyl)hexan-2-ol.

Molecular Properties

Compound Name(1S,2S)-1-[amino(hydroxy)methoxy]-1-(2,6-dichlorophenyl)hexan-2-ol
PubChem CID126633859
Molecular FormulaC13H19Cl2NO3
Molecular Weight308.20 g/mol
Exact Mass307.07
IUPAC Name(1S,2S)-1-[amino(hydroxy)methoxy]-1-(2,6-dichlorophenyl)hexan-2-ol
SMILESCCCC[C@H](O)[C@@H](OC(N)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H19Cl2NO3/c1-2-3-7-10(17)12(19-13(16)18)11-8(14)5-4-6-9(11)15/h4-6,10,12-13,17-18H,2-3,7,16H2,1H3/t10-,12+,13?/m0/s1
InChIKeyIFTBPDMWVWKLSY-LQNXFFKNSA-N
XLogP2.84
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-[amino(hydroxy)methoxy]-1-(2,6-dichlorophenyl)hexan-2-ol?
The IUPAC name of (1S,2S)-1-[amino(hydroxy)methoxy]-1-(2,6-dichlorophenyl)hexan-2-ol (CID 126633859) is (1S,2S)-1-[amino(hydroxy)methoxy]-1-(2,6-dichlorophenyl)hexan-2-ol.
What is the SMILES notation for (1S,2S)-1-[amino(hydroxy)methoxy]-1-(2,6-dichlorophenyl)hexan-2-ol?
The canonical SMILES for (1S,2S)-1-[amino(hydroxy)methoxy]-1-(2,6-dichlorophenyl)hexan-2-ol is CCCC[C@H](O)[C@@H](OC(N)O)c1c(Cl)cccc1Cl.
What is the InChIKey of (1S,2S)-1-[amino(hydroxy)methoxy]-1-(2,6-dichlorophenyl)hexan-2-ol?
The InChIKey is IFTBPDMWVWKLSY-LQNXFFKNSA-N. The full InChI is InChI=1S/C13H19Cl2NO3/c1-2-3-7-10(17)12(19-13(16)18)11-8(14)5-4-6-9(11)15/h4-6,10,12-13,17-18H,2-3,7,16H2,1H3/t10-,12+,13?/m0/s1.
What are the key properties of (1S,2S)-1-[amino(hydroxy)methoxy]-1-(2,6-dichlorophenyl)hexan-2-ol?
(1S,2S)-1-[amino(hydroxy)methoxy]-1-(2,6-dichlorophenyl)hexan-2-ol has a molecular weight of 308.20 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-[amino(hydroxy)methoxy]-1-(2,6-dichlorophenyl)hexan-2-ol is sourced from PubChem (CID 126633859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).