2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol

C14H21NO2 — CID 112553631

IUPAC2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
SMILESCc1cccc(CN2CCCOC(C)C2)c1O
InChIInChI=1S/C14H21NO2/c1-11-5-3-6-13(14(11)16)10-15-7-4-8-17-12(2)9-15/h3,5-6,12,16H,4,7-10H2,1-2H3
InChIKeyFNXNDUXGZPQTQR-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.31
Rot. Bonds2

About 2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol

2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol (PubChem CID 112553631) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol.

Molecular Properties

Compound Name2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
PubChem CID112553631
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
SMILESCc1cccc(CN2CCCOC(C)C2)c1O
InChIInChI=1S/C14H21NO2/c1-11-5-3-6-13(14(11)16)10-15-7-4-8-17-12(2)9-15/h3,5-6,12,16H,4,7-10H2,1-2H3
InChIKeyFNXNDUXGZPQTQR-UHFFFAOYSA-N
XLogP2.31
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 112553630
2-methyl-6-[(3-methylpiperazin-1-yl)methyl]phenol
CID 115903802
4-amino-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 62988425
2-methyl-6-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]phenol
CID 115903837
2-(2-methyl-1,4-oxazepan-4-yl)-1-(2-methylphenyl)ethanol
CID 62973662
3-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridine-2-carbonitrile
CID 55153333
1-[5-fluoro-2-hydroxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethanone
CID 62974337
2,6-dimethoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 82980019
2-fluoro-3-[(2-methylmorpholin-4-yl)methyl]benzoic acid
CID 107119326
4-[(2-bromo-5-methoxyphenyl)methyl]-2-methyl-1,4-oxazepane
CID 65326119
(2S)-2-methyl-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-1,4-oxazepane
CID 99945435
4-[(2-chloroquinolin-3-yl)methyl]-2-methyl-1,4-oxazepane
CID 62988336

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol?
The IUPAC name of 2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol (CID 112553631) is 2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol.
What is the SMILES notation for 2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol?
The canonical SMILES for 2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol is Cc1cccc(CN2CCCOC(C)C2)c1O.
What is the InChIKey of 2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol?
The InChIKey is FNXNDUXGZPQTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-11-5-3-6-13(14(11)16)10-15-7-4-8-17-12(2)9-15/h3,5-6,12,16H,4,7-10H2,1-2H3.
What are the key properties of 2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol?
2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol has a molecular weight of 235.33 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol is sourced from PubChem (CID 112553631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).