2-(azepan-1-yl)-1-(3,5-dimethylphenyl)ethanol

C16H25NO — CID 79040152

IUPAC2-(azepan-1-yl)-1-(3,5-dimethylphenyl)ethanol
SMILESCc1cc(C)cc(C(O)CN2CCCCCC2)c1
InChIInChI=1S/C16H25NO/c1-13-9-14(2)11-15(10-13)16(18)12-17-7-5-3-4-6-8-17/h9-11,16,18H,3-8,12H2,1-2H3
InChIKeyFOLNGZIQRYMRLH-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.21
Rot. Bonds3

About 2-(azepan-1-yl)-1-(3,5-dimethylphenyl)ethanol

2-(azepan-1-yl)-1-(3,5-dimethylphenyl)ethanol (PubChem CID 79040152) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-(3,5-dimethylphenyl)ethanol.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-(3,5-dimethylphenyl)ethanol
PubChem CID79040152
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name2-(azepan-1-yl)-1-(3,5-dimethylphenyl)ethanol
SMILESCc1cc(C)cc(C(O)CN2CCCCCC2)c1
InChIInChI=1S/C16H25NO/c1-13-9-14(2)11-15(10-13)16(18)12-17-7-5-3-4-6-8-17/h9-11,16,18H,3-8,12H2,1-2H3
InChIKeyFOLNGZIQRYMRLH-UHFFFAOYSA-N
XLogP3.21
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-(3,5-dimethylphenyl)ethanol
CID 111487620
1-(3,5-dimethylphenyl)-2-(4,4-dimethylpiperidin-1-yl)ethanol
CID 79037737
2-(4-tert-butylpiperazin-1-yl)-1-(3,5-dimethylphenyl)ethanol
CID 79037151
1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone
CID 111476069
1-(3,5-difluorophenyl)-2-piperidin-1-ylethanol
CID 56771128
1-(3,5-dimethylphenyl)-2-[4-(methoxymethyl)piperidin-1-yl]ethanol
CID 79037989
1-(3,5-dimethylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]ethanol
CID 111476430
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-(3,5-dimethylphenyl)ethanol
CID 103936749
1-(3,5-dimethylphenyl)-2-[3-(ethoxymethyl)piperidin-1-yl]ethanol
CID 111476808
1-(3,5-dimethylphenyl)-2-[4-(oxan-4-yloxy)piperidin-1-yl]ethanol
CID 111476827
1-(2-methoxy-4,5-dimethylphenyl)-2-piperidin-1-ylethanol
CID 82122257
2-(aziridin-1-yl)-1-(4-methylphenyl)ethanol
CID 82125221

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-(3,5-dimethylphenyl)ethanol?
The IUPAC name of 2-(azepan-1-yl)-1-(3,5-dimethylphenyl)ethanol (CID 79040152) is 2-(azepan-1-yl)-1-(3,5-dimethylphenyl)ethanol.
What is the SMILES notation for 2-(azepan-1-yl)-1-(3,5-dimethylphenyl)ethanol?
The canonical SMILES for 2-(azepan-1-yl)-1-(3,5-dimethylphenyl)ethanol is Cc1cc(C)cc(C(O)CN2CCCCCC2)c1.
What is the InChIKey of 2-(azepan-1-yl)-1-(3,5-dimethylphenyl)ethanol?
The InChIKey is FOLNGZIQRYMRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-13-9-14(2)11-15(10-13)16(18)12-17-7-5-3-4-6-8-17/h9-11,16,18H,3-8,12H2,1-2H3.
What are the key properties of 2-(azepan-1-yl)-1-(3,5-dimethylphenyl)ethanol?
2-(azepan-1-yl)-1-(3,5-dimethylphenyl)ethanol has a molecular weight of 247.38 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-(3,5-dimethylphenyl)ethanol is sourced from PubChem (CID 79040152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).