1-(azepan-1-yl)-3-(2,3-dimethylphenoxy)propan-2-ol chloride

C17H27ClNO2- — CID 46863854

IUPAC1-(azepan-1-yl)-3-(2,3-dimethylphenoxy)propan-2-ol chloride
SMILESCc1cccc(OCC(O)CN2CCCCCC2)c1C.[Cl-]
InChIInChI=1S/C17H27NO2.ClH/c1-14-8-7-9-17(15(14)2)20-13-16(19)12-18-10-5-3-4-6-11-18;/h7-9,16,19H,3-6,10-13H2,1-2H3;1H/p-1
InChIKeyHYUTYDXHUOWLPU-UHFFFAOYSA-M
MW312.86 g/mol
LogP-0.08
Rot. Bonds5

About 1-(azepan-1-yl)-3-(2,3-dimethylphenoxy)propan-2-ol chloride

1-(azepan-1-yl)-3-(2,3-dimethylphenoxy)propan-2-ol chloride (PubChem CID 46863854) has the molecular formula C17H27ClNO2- and a molecular weight of 312.86 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(2,3-dimethylphenoxy)propan-2-ol chloride.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(2,3-dimethylphenoxy)propan-2-ol chloride
PubChem CID46863854
Molecular FormulaC17H27ClNO2-
Molecular Weight312.86 g/mol
Exact Mass312.17
IUPAC Name1-(azepan-1-yl)-3-(2,3-dimethylphenoxy)propan-2-ol chloride
SMILESCc1cccc(OCC(O)CN2CCCCCC2)c1C.[Cl-]
InChIInChI=1S/C17H27NO2.ClH/c1-14-8-7-9-17(15(14)2)20-13-16(19)12-18-10-5-3-4-6-11-18;/h7-9,16,19H,3-6,10-13H2,1-2H3;1H/p-1
InChIKeyHYUTYDXHUOWLPU-UHFFFAOYSA-M
XLogP-0.08
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.86
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 16798655
(2R)-1-(2-methylphenoxy)-3-piperidin-1-ylpropan-2-ol
CID 1149958
1-(2,3-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol
CID 16798644
1-[(3-methyl-2-pyridinyl)oxy]-3-piperidin-1-ylpropan-2-ol
CID 175939831
1-(2,3-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 18807413
1-(4-benzylpiperidin-1-yl)-3-(2,3-dimethylphenoxy)propan-2-ol
CID 18807405
1-(2,6-dimethylmorpholin-4-yl)-3-(2,3-dimethylphenoxy)propan-2-ol
CID 16807205
1-[2-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone
CID 2968485
(2R)-1-(azepan-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 2141702
1-(azepan-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 16807396
1-naphthalen-1-yloxy-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 14556459
1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 4320215

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(2,3-dimethylphenoxy)propan-2-ol chloride?
The IUPAC name of 1-(azepan-1-yl)-3-(2,3-dimethylphenoxy)propan-2-ol chloride (CID 46863854) is 1-(azepan-1-yl)-3-(2,3-dimethylphenoxy)propan-2-ol chloride.
What is the SMILES notation for 1-(azepan-1-yl)-3-(2,3-dimethylphenoxy)propan-2-ol chloride?
The canonical SMILES for 1-(azepan-1-yl)-3-(2,3-dimethylphenoxy)propan-2-ol chloride is Cc1cccc(OCC(O)CN2CCCCCC2)c1C.[Cl-].
What is the InChIKey of 1-(azepan-1-yl)-3-(2,3-dimethylphenoxy)propan-2-ol chloride?
The InChIKey is HYUTYDXHUOWLPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H27NO2.ClH/c1-14-8-7-9-17(15(14)2)20-13-16(19)12-18-10-5-3-4-6-11-18;/h7-9,16,19H,3-6,10-13H2,1-2H3;1H/p-1.
What are the key properties of 1-(azepan-1-yl)-3-(2,3-dimethylphenoxy)propan-2-ol chloride?
1-(azepan-1-yl)-3-(2,3-dimethylphenoxy)propan-2-ol chloride has a molecular weight of 312.86 g/mol, XLogP of -0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(2,3-dimethylphenoxy)propan-2-ol chloride is sourced from PubChem (CID 46863854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).