2-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methylphenyl]ethanamine

C16H24BrNO2 — CID 116523144

IUPAC2-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methylphenyl]ethanamine
SMILESCc1cc(Br)cc(CCN)c1OCC1CCC(C)(C)O1
InChIInChI=1S/C16H24BrNO2/c1-11-8-13(17)9-12(5-7-18)15(11)19-10-14-4-6-16(2,3)20-14/h8-9,14H,4-7,10,18H2,1-3H3
InChIKeyURZACDUUMXVMID-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.60
Rot. Bonds5

About 2-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methylphenyl]ethanamine

2-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methylphenyl]ethanamine (PubChem CID 116523144) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 2-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methylphenyl]ethanamine.

Molecular Properties

Compound Name2-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methylphenyl]ethanamine
PubChem CID116523144
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name2-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methylphenyl]ethanamine
SMILESCc1cc(Br)cc(CCN)c1OCC1CCC(C)(C)O1
InChIInChI=1S/C16H24BrNO2/c1-11-8-13(17)9-12(5-7-18)15(11)19-10-14-4-6-16(2,3)20-14/h8-9,14H,4-7,10,18H2,1-3H3
InChIKeyURZACDUUMXVMID-UHFFFAOYSA-N
XLogP3.60
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methylphenyl]ethanamine?
The IUPAC name of 2-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methylphenyl]ethanamine (CID 116523144) is 2-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methylphenyl]ethanamine.
What is the SMILES notation for 2-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methylphenyl]ethanamine?
The canonical SMILES for 2-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methylphenyl]ethanamine is Cc1cc(Br)cc(CCN)c1OCC1CCC(C)(C)O1.
What is the InChIKey of 2-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methylphenyl]ethanamine?
The InChIKey is URZACDUUMXVMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-11-8-13(17)9-12(5-7-18)15(11)19-10-14-4-6-16(2,3)20-14/h8-9,14H,4-7,10,18H2,1-3H3.
What are the key properties of 2-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methylphenyl]ethanamine?
2-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methylphenyl]ethanamine has a molecular weight of 342.28 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methylphenyl]ethanamine is sourced from PubChem (CID 116523144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).