2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]cycloheptan-1-ol

C16H24BrNO2 — CID 115961027

IUPAC2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]cycloheptan-1-ol
SMILESCNCc1cc(Br)cc(C)c1OC1CCCCCC1O
InChIInChI=1S/C16H24BrNO2/c1-11-8-13(17)9-12(10-18-2)16(11)20-15-7-5-3-4-6-14(15)19/h8-9,14-15,18-19H,3-7,10H2,1-2H3
InChIKeyXBZHVOFKXJATBQ-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.55
Rot. Bonds4

About 2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]cycloheptan-1-ol

2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]cycloheptan-1-ol (PubChem CID 115961027) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]cycloheptan-1-ol.

Molecular Properties

Compound Name2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]cycloheptan-1-ol
PubChem CID115961027
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]cycloheptan-1-ol
SMILESCNCc1cc(Br)cc(C)c1OC1CCCCCC1O
InChIInChI=1S/C16H24BrNO2/c1-11-8-13(17)9-12(10-18-2)16(11)20-15-7-5-3-4-6-14(15)19/h8-9,14-15,18-19H,3-7,10H2,1-2H3
InChIKeyXBZHVOFKXJATBQ-UHFFFAOYSA-N
XLogP3.55
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]cyclohexan-1-ol
CID 112620098
2-[4-bromo-2-[(cyclopropylamino)methyl]-6-methylphenoxy]cyclopentan-1-ol
CID 115961626
2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]cyclopentan-1-ol
CID 115961778
1-[5-bromo-3-methyl-2-(oxolan-3-yloxy)phenyl]-N-methylmethanamine
CID 112620014
N-[(5-bromo-2-cyclohexyloxy-3-methylphenyl)methyl]propan-2-amine
CID 115961427
2-[2-chloro-6-(methylaminomethyl)phenoxy]cyclopentan-1-ol
CID 112608552
2-(4-bromo-2-methyl-6-nitrophenoxy)cyclopentan-1-ol
CID 79843253
2-[4-(ethylaminomethyl)-2,6-dimethylphenoxy]cyclopentan-1-ol
CID 60879313
2-[2,6-dimethyl-4-(propylaminomethyl)phenoxy]cyclohexan-1-ol
CID 60879504
1-[5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylphenyl]propan-2-amine
CID 115962866
1-[2-(2-bicyclo[2.2.1]heptanylmethoxy)-5-bromo-3-methylphenyl]-N-methylmethanamine
CID 115960993
1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine
CID 112620121

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]cycloheptan-1-ol?
The IUPAC name of 2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]cycloheptan-1-ol (CID 115961027) is 2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]cycloheptan-1-ol.
What is the SMILES notation for 2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]cycloheptan-1-ol?
The canonical SMILES for 2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]cycloheptan-1-ol is CNCc1cc(Br)cc(C)c1OC1CCCCCC1O.
What is the InChIKey of 2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]cycloheptan-1-ol?
The InChIKey is XBZHVOFKXJATBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-11-8-13(17)9-12(10-18-2)16(11)20-15-7-5-3-4-6-14(15)19/h8-9,14-15,18-19H,3-7,10H2,1-2H3.
What are the key properties of 2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]cycloheptan-1-ol?
2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]cycloheptan-1-ol has a molecular weight of 342.28 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]cycloheptan-1-ol is sourced from PubChem (CID 115961027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).