1-[[2-(3-bromophenoxy)ethylamino]methyl]cycloheptan-1-ol

C16H24BrNO2 — CID 65123551

IUPAC1-[[2-(3-bromophenoxy)ethylamino]methyl]cycloheptan-1-ol
SMILESOC1(CNCCOc2cccc(Br)c2)CCCCCC1
InChIInChI=1S/C16H24BrNO2/c17-14-6-5-7-15(12-14)20-11-10-18-13-16(19)8-3-1-2-4-9-16/h5-7,12,18-19H,1-4,8-11,13H2
InChIKeyTZKNMHQPVSXYFC-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.50
Rot. Bonds6

About 1-[[2-(3-bromophenoxy)ethylamino]methyl]cycloheptan-1-ol

1-[[2-(3-bromophenoxy)ethylamino]methyl]cycloheptan-1-ol (PubChem CID 65123551) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 1-[[2-(3-bromophenoxy)ethylamino]methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[[2-(3-bromophenoxy)ethylamino]methyl]cycloheptan-1-ol
PubChem CID65123551
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name1-[[2-(3-bromophenoxy)ethylamino]methyl]cycloheptan-1-ol
SMILESOC1(CNCCOc2cccc(Br)c2)CCCCCC1
InChIInChI=1S/C16H24BrNO2/c17-14-6-5-7-15(12-14)20-11-10-18-13-16(19)8-3-1-2-4-9-16/h5-7,12,18-19H,1-4,8-11,13H2
InChIKeyTZKNMHQPVSXYFC-UHFFFAOYSA-N
XLogP3.50
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2-phenoxyethylamino)methyl]cyclopentan-1-ol
CID 65111917
2-(3-bromophenoxy)-N-[(1-ethylcyclopropyl)methyl]ethanamine
CID 114099923
2-(3-bromophenoxy)-N-[(2-methylthiolan-2-yl)methyl]ethanamine
CID 80723257
1-[2-(3-bromophenoxy)ethyl]cyclohexan-1-amine
CID 28918025
1-[2-(3-bromophenoxy)ethyl]cyclooctan-1-amine
CID 80603583
N-[2-(3-bromophenoxy)ethyl]hex-5-yn-1-amine
CID 106211343
1-[2-(3-bromophenoxy)ethyl]cyclopentane-1-carbonitrile
CID 65376174
3-[2-(3-bromophenoxy)ethyl]-3-azaspiro[5.5]undecane
CID 63456840
4-bromo-N-[2-(3-bromophenoxy)ethyl]butan-1-amine
CID 106844841
3-[2-(3-bromophenoxy)ethylamino]propane-1,2-diol
CID 66169524
1-[[(3-ethoxyphenyl)methylamino]methyl]cycloheptan-1-ol
CID 60908745
N-[2-(3-bromophenoxy)ethyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 55142004

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-bromophenoxy)ethylamino]methyl]cycloheptan-1-ol?
The IUPAC name of 1-[[2-(3-bromophenoxy)ethylamino]methyl]cycloheptan-1-ol (CID 65123551) is 1-[[2-(3-bromophenoxy)ethylamino]methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[[2-(3-bromophenoxy)ethylamino]methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[[2-(3-bromophenoxy)ethylamino]methyl]cycloheptan-1-ol is OC1(CNCCOc2cccc(Br)c2)CCCCCC1.
What is the InChIKey of 1-[[2-(3-bromophenoxy)ethylamino]methyl]cycloheptan-1-ol?
The InChIKey is TZKNMHQPVSXYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c17-14-6-5-7-15(12-14)20-11-10-18-13-16(19)8-3-1-2-4-9-16/h5-7,12,18-19H,1-4,8-11,13H2.
What are the key properties of 1-[[2-(3-bromophenoxy)ethylamino]methyl]cycloheptan-1-ol?
1-[[2-(3-bromophenoxy)ethylamino]methyl]cycloheptan-1-ol has a molecular weight of 342.28 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-bromophenoxy)ethylamino]methyl]cycloheptan-1-ol is sourced from PubChem (CID 65123551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).