(4S,5S)-5-(2,3-dimethylphenoxy)azepan-4-ol

C14H21NO2 — CID 22808307

IUPAC(4S,5S)-5-(2,3-dimethylphenoxy)azepan-4-ol
SMILESCc1cccc(O[C@H]2CCNCC[C@@H]2O)c1C
InChIInChI=1S/C14H21NO2/c1-10-4-3-5-13(11(10)2)17-14-7-9-15-8-6-12(14)16/h3-5,12,14-16H,6-9H2,1-2H3/t12-,14-/m0/s1
InChIKeyPIJQRIUKWDQDAQ-JSGCOSHPSA-N
MW235.33 g/mol
LogP1.80
Rot. Bonds2

About (4S,5S)-5-(2,3-dimethylphenoxy)azepan-4-ol

(4S,5S)-5-(2,3-dimethylphenoxy)azepan-4-ol (PubChem CID 22808307) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (4S,5S)-5-(2,3-dimethylphenoxy)azepan-4-ol.

Molecular Properties

Compound Name(4S,5S)-5-(2,3-dimethylphenoxy)azepan-4-ol
PubChem CID22808307
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name(4S,5S)-5-(2,3-dimethylphenoxy)azepan-4-ol
SMILESCc1cccc(O[C@H]2CCNCC[C@@H]2O)c1C
InChIInChI=1S/C14H21NO2/c1-10-4-3-5-13(11(10)2)17-14-7-9-15-8-6-12(14)16/h3-5,12,14-16H,6-9H2,1-2H3/t12-,14-/m0/s1
InChIKeyPIJQRIUKWDQDAQ-JSGCOSHPSA-N
XLogP1.80
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(2,3-dimethylphenoxy)azepan-4-ol?
The IUPAC name of (4S,5S)-5-(2,3-dimethylphenoxy)azepan-4-ol (CID 22808307) is (4S,5S)-5-(2,3-dimethylphenoxy)azepan-4-ol.
What is the SMILES notation for (4S,5S)-5-(2,3-dimethylphenoxy)azepan-4-ol?
The canonical SMILES for (4S,5S)-5-(2,3-dimethylphenoxy)azepan-4-ol is Cc1cccc(O[C@H]2CCNCC[C@@H]2O)c1C.
What is the InChIKey of (4S,5S)-5-(2,3-dimethylphenoxy)azepan-4-ol?
The InChIKey is PIJQRIUKWDQDAQ-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10-4-3-5-13(11(10)2)17-14-7-9-15-8-6-12(14)16/h3-5,12,14-16H,6-9H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of (4S,5S)-5-(2,3-dimethylphenoxy)azepan-4-ol?
(4S,5S)-5-(2,3-dimethylphenoxy)azepan-4-ol has a molecular weight of 235.33 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(2,3-dimethylphenoxy)azepan-4-ol is sourced from PubChem (CID 22808307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).