4-(azepan-2-ylmethoxy)-3-methylphenol

C14H21NO2 — CID 84698847

IUPAC4-(azepan-2-ylmethoxy)-3-methylphenol
SMILESCc1cc(O)ccc1OCC1CCCCCN1
InChIInChI=1S/C14H21NO2/c1-11-9-13(16)6-7-14(11)17-10-12-5-3-2-4-8-15-12/h6-7,9,12,15-16H,2-5,8,10H2,1H3
InChIKeyJOAGVHSGHAPNQA-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.61
Rot. Bonds3

About 4-(azepan-2-ylmethoxy)-3-methylphenol

4-(azepan-2-ylmethoxy)-3-methylphenol (PubChem CID 84698847) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-(azepan-2-ylmethoxy)-3-methylphenol.

Molecular Properties

Compound Name4-(azepan-2-ylmethoxy)-3-methylphenol
PubChem CID84698847
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name4-(azepan-2-ylmethoxy)-3-methylphenol
SMILESCc1cc(O)ccc1OCC1CCCCCN1
InChIInChI=1S/C14H21NO2/c1-11-9-13(16)6-7-14(11)17-10-12-5-3-2-4-8-15-12/h6-7,9,12,15-16H,2-5,8,10H2,1H3
InChIKeyJOAGVHSGHAPNQA-UHFFFAOYSA-N
XLogP2.61
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-4-(pyrrolidin-2-ylmethoxy)phenol
CID 123921405
2-[(2,3-dimethylphenoxy)methyl]piperidine
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4-(azetidin-2-ylmethoxy)-3-bromophenol
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(2S)-2-[(5-bromo-2-methylphenoxy)methyl]pyrrolidine
CID 107284582
(2R)-2-[(2,3,5-trimethylphenoxy)methyl]pyrrolidine
CID 102820009
(2R)-2-[(5-fluoro-2-methoxyphenoxy)methyl]pyrrolidine
CID 67315733
3-fluoro-4-(piperidin-2-ylmethoxy)benzamide
CID 62349426
4-[5-(piperidin-2-ylmethoxy)pyrimidin-2-yl]phenol
CID 136998972
[2-[[(2R)-pyrrolidin-2-yl]methoxy]phenyl]methanol
CID 102820156
(2R)-2-[(3,5-dimethylphenoxy)methyl]pyrrolidine
CID 59628765
(2S)-2-[(2-chloro-4-methoxyphenoxy)methyl]pyrrolidine
CID 28750046
4-(piperidin-2-ylmethoxy)quinoline
CID 62348463

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-2-ylmethoxy)-3-methylphenol?
The IUPAC name of 4-(azepan-2-ylmethoxy)-3-methylphenol (CID 84698847) is 4-(azepan-2-ylmethoxy)-3-methylphenol.
What is the SMILES notation for 4-(azepan-2-ylmethoxy)-3-methylphenol?
The canonical SMILES for 4-(azepan-2-ylmethoxy)-3-methylphenol is Cc1cc(O)ccc1OCC1CCCCCN1.
What is the InChIKey of 4-(azepan-2-ylmethoxy)-3-methylphenol?
The InChIKey is JOAGVHSGHAPNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-11-9-13(16)6-7-14(11)17-10-12-5-3-2-4-8-15-12/h6-7,9,12,15-16H,2-5,8,10H2,1H3.
What are the key properties of 4-(azepan-2-ylmethoxy)-3-methylphenol?
4-(azepan-2-ylmethoxy)-3-methylphenol has a molecular weight of 235.33 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-2-ylmethoxy)-3-methylphenol is sourced from PubChem (CID 84698847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).