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

C14H20BrNO2 — CID 112553630

IUPAC4-bromo-2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
SMILESCc1cc(Br)cc(CN2CCCOC(C)C2)c1O
InChIInChI=1S/C14H20BrNO2/c1-10-6-13(15)7-12(14(10)17)9-16-4-3-5-18-11(2)8-16/h6-7,11,17H,3-5,8-9H2,1-2H3
InChIKeyFAZXQVLMORVKFC-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.07
Rot. Bonds2

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

4-bromo-2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol (PubChem CID 112553630) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 4-bromo-2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
PubChem CID112553630
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name4-bromo-2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
SMILESCc1cc(Br)cc(CN2CCCOC(C)C2)c1O
InChIInChI=1S/C14H20BrNO2/c1-10-6-13(15)7-12(14(10)17)9-16-4-3-5-18-11(2)8-16/h6-7,11,17H,3-5,8-9H2,1-2H3
InChIKeyFAZXQVLMORVKFC-UHFFFAOYSA-N
XLogP3.07
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.07
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

2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 112553631
4-bromo-2-[(2-ethylmorpholin-4-yl)methyl]-6-methylphenol
CID 112553400
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-4-bromo-6-methylphenol
CID 115903877
4-bromo-2-methyl-6-[(2,2,6-trimethylmorpholin-4-yl)methyl]phenol
CID 112553577
1-[5-fluoro-2-hydroxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethanone
CID 62974337
4-amino-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 62988425
4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]-6-methylphenol
CID 112553312
4-[(2-bromo-5-methoxyphenyl)methyl]-2-methyl-1,4-oxazepane
CID 65326119
4-bromo-3-[(2-methylmorpholin-4-yl)methyl]phenol
CID 82977781
4-bromo-2-methyl-6-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenol
CID 115904024
2,6-dimethoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 82980019
4-bromo-2-methyl-6-[(4-propylpiperazin-1-yl)methyl]phenol
CID 112553308

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol?
The IUPAC name of 4-bromo-2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol (CID 112553630) is 4-bromo-2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol.
What is the SMILES notation for 4-bromo-2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol?
The canonical SMILES for 4-bromo-2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol is Cc1cc(Br)cc(CN2CCCOC(C)C2)c1O.
What is the InChIKey of 4-bromo-2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol?
The InChIKey is FAZXQVLMORVKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-10-6-13(15)7-12(14(10)17)9-16-4-3-5-18-11(2)8-16/h6-7,11,17H,3-5,8-9H2,1-2H3.
What are the key properties of 4-bromo-2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol?
4-bromo-2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol has a molecular weight of 314.22 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol is sourced from PubChem (CID 112553630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).