[1-[(2,5-dimethylphenyl)methyl]azepan-2-yl]methanol

C16H25NO — CID 116637472

IUPAC[1-[(2,5-dimethylphenyl)methyl]azepan-2-yl]methanol
SMILESCc1ccc(C)c(CN2CCCCCC2CO)c1
InChIInChI=1S/C16H25NO/c1-13-7-8-14(2)15(10-13)11-17-9-5-3-4-6-16(17)12-18/h7-8,10,16,18H,3-6,9,11-12H2,1-2H3
InChIKeyPNNLSQVJSLGJGA-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.04
Rot. Bonds3

About [1-[(2,5-dimethylphenyl)methyl]azepan-2-yl]methanol

[1-[(2,5-dimethylphenyl)methyl]azepan-2-yl]methanol (PubChem CID 116637472) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is [1-[(2,5-dimethylphenyl)methyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[(2,5-dimethylphenyl)methyl]azepan-2-yl]methanol
PubChem CID116637472
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name[1-[(2,5-dimethylphenyl)methyl]azepan-2-yl]methanol
SMILESCc1ccc(C)c(CN2CCCCCC2CO)c1
InChIInChI=1S/C16H25NO/c1-13-7-8-14(2)15(10-13)11-17-9-5-3-4-6-16(17)12-18/h7-8,10,16,18H,3-6,9,11-12H2,1-2H3
InChIKeyPNNLSQVJSLGJGA-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-[(2,5-dimethylphenyl)methyl]piperidin-2-yl]methanamine;hydrochloride
CID 119916076
[(2R)-1-[(2-methylphenyl)methyl]piperidin-2-yl]methanol
CID 796363
[(2R)-1-[(2-bromo-4-methylphenyl)methyl]pyrrolidin-2-yl]methanol
CID 103881875
[1-[(3,5-dimethylphenyl)methyl]piperidin-2-yl]methanol
CID 60685146
1-[1-[(2,5-dimethylphenyl)methyl]piperidin-2-yl]ethanamine;hydrochloride
CID 119911372
[1-[(2,4-dichlorophenyl)methyl]azepan-2-yl]methanol
CID 116637812
[(2R)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-2-yl]methanol
CID 62734794
4-methyl-2-[[2-(methylaminomethyl)piperidin-1-yl]methyl]phenol
CID 63325311
2-(chloromethyl)-1-[(2-chloro-4-methylphenyl)methyl]azepane
CID 106869918
2-(2,5-dimethylphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66260901
[1-[(2-bromo-5-methoxyphenyl)methyl]azepan-2-yl]methanol
CID 116637167
[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-2-yl]methanol
CID 103881513

Frequently Asked Questions

What is the IUPAC name of [1-[(2,5-dimethylphenyl)methyl]azepan-2-yl]methanol?
The IUPAC name of [1-[(2,5-dimethylphenyl)methyl]azepan-2-yl]methanol (CID 116637472) is [1-[(2,5-dimethylphenyl)methyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[(2,5-dimethylphenyl)methyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[(2,5-dimethylphenyl)methyl]azepan-2-yl]methanol is Cc1ccc(C)c(CN2CCCCCC2CO)c1.
What is the InChIKey of [1-[(2,5-dimethylphenyl)methyl]azepan-2-yl]methanol?
The InChIKey is PNNLSQVJSLGJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-13-7-8-14(2)15(10-13)11-17-9-5-3-4-6-16(17)12-18/h7-8,10,16,18H,3-6,9,11-12H2,1-2H3.
What are the key properties of [1-[(2,5-dimethylphenyl)methyl]azepan-2-yl]methanol?
[1-[(2,5-dimethylphenyl)methyl]azepan-2-yl]methanol has a molecular weight of 247.38 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,5-dimethylphenyl)methyl]azepan-2-yl]methanol is sourced from PubChem (CID 116637472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).