2-[[2-(hydroxymethyl)azepan-1-yl]methyl]-4,4-dimethylcyclohexan-1-ol

C16H31NO2 — CID 116638238

IUPAC2-[[2-(hydroxymethyl)azepan-1-yl]methyl]-4,4-dimethylcyclohexan-1-ol
SMILESCC1(C)CCC(O)C(CN2CCCCCC2CO)C1
InChIInChI=1S/C16H31NO2/c1-16(2)8-7-15(19)13(10-16)11-17-9-5-3-4-6-14(17)12-18/h13-15,18-19H,3-12H2,1-2H3
InChIKeyOXZJIQKWLGNJRN-UHFFFAOYSA-N
MW269.43 g/mol
LogP2.41
Rot. Bonds3

About 2-[[2-(hydroxymethyl)azepan-1-yl]methyl]-4,4-dimethylcyclohexan-1-ol

2-[[2-(hydroxymethyl)azepan-1-yl]methyl]-4,4-dimethylcyclohexan-1-ol (PubChem CID 116638238) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is 2-[[2-(hydroxymethyl)azepan-1-yl]methyl]-4,4-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Name2-[[2-(hydroxymethyl)azepan-1-yl]methyl]-4,4-dimethylcyclohexan-1-ol
PubChem CID116638238
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name2-[[2-(hydroxymethyl)azepan-1-yl]methyl]-4,4-dimethylcyclohexan-1-ol
SMILESCC1(C)CCC(O)C(CN2CCCCCC2CO)C1
InChIInChI=1S/C16H31NO2/c1-16(2)8-7-15(19)13(10-16)11-17-9-5-3-4-6-14(17)12-18/h13-15,18-19H,3-12H2,1-2H3
InChIKeyOXZJIQKWLGNJRN-UHFFFAOYSA-N
XLogP2.41
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[[2-(ethylamino)-5,5-dimethylcyclohexyl]methyl]azepan-2-yl]methanol
CID 116638115
2-[[2-(hydroxymethyl)azepan-1-yl]methyl]cyclohexan-1-ol
CID 116638244
(1-ethylazepan-2-yl)methanol
CID 2849413
[1-[(2-amino-3,3-dimethylcyclohexyl)methyl]pyrrolidin-2-yl]methanol
CID 79849186
5-[(2-ethylazepan-1-yl)methyl]-2,2-dimethylcyclopentan-1-ol
CID 104692099
[1-[[2-(ethylamino)cyclohexyl]methyl]azepan-2-yl]methanol
CID 116638196
[1-[(2-amino-5-methylcyclohexyl)methyl]piperidin-2-yl]methanol
CID 62609486
[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-2-yl]methanol;dihydrochloride
CID 52994083
[(2R)-1-(cyclopentylmethyl)pyrrolidin-2-yl]methanol
CID 62736578
[1-(cyclopentylmethyl)pyrrolidin-2-yl]methanol
CID 62016718
1-cyclopropyl-2-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116635350
[(2S)-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolidin-2-yl]methanol
CID 6931395

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(hydroxymethyl)azepan-1-yl]methyl]-4,4-dimethylcyclohexan-1-ol?
The IUPAC name of 2-[[2-(hydroxymethyl)azepan-1-yl]methyl]-4,4-dimethylcyclohexan-1-ol (CID 116638238) is 2-[[2-(hydroxymethyl)azepan-1-yl]methyl]-4,4-dimethylcyclohexan-1-ol.
What is the SMILES notation for 2-[[2-(hydroxymethyl)azepan-1-yl]methyl]-4,4-dimethylcyclohexan-1-ol?
The canonical SMILES for 2-[[2-(hydroxymethyl)azepan-1-yl]methyl]-4,4-dimethylcyclohexan-1-ol is CC1(C)CCC(O)C(CN2CCCCCC2CO)C1.
What is the InChIKey of 2-[[2-(hydroxymethyl)azepan-1-yl]methyl]-4,4-dimethylcyclohexan-1-ol?
The InChIKey is OXZJIQKWLGNJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-16(2)8-7-15(19)13(10-16)11-17-9-5-3-4-6-14(17)12-18/h13-15,18-19H,3-12H2,1-2H3.
What are the key properties of 2-[[2-(hydroxymethyl)azepan-1-yl]methyl]-4,4-dimethylcyclohexan-1-ol?
2-[[2-(hydroxymethyl)azepan-1-yl]methyl]-4,4-dimethylcyclohexan-1-ol has a molecular weight of 269.43 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(hydroxymethyl)azepan-1-yl]methyl]-4,4-dimethylcyclohexan-1-ol is sourced from PubChem (CID 116638238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).