1-(5-bromo-2-ethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine

C16H24BrNO2 — CID 65156172

IUPAC1-(5-bromo-2-ethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
SMILESCCOc1ccc(Br)cc1C(CCC1CCCO1)NC
InChIInChI=1S/C16H24BrNO2/c1-3-19-16-9-6-12(17)11-14(16)15(18-2)8-7-13-5-4-10-20-13/h6,9,11,13,15,18H,3-5,7-8,10H2,1-2H3
InChIKeyXIRGRKJMADICPF-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.07
Rot. Bonds7

About 1-(5-bromo-2-ethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine

1-(5-bromo-2-ethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine (PubChem CID 65156172) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 1-(5-bromo-2-ethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-2-ethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
PubChem CID65156172
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name1-(5-bromo-2-ethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
SMILESCCOc1ccc(Br)cc1C(CCC1CCCO1)NC
InChIInChI=1S/C16H24BrNO2/c1-3-19-16-9-6-12(17)11-14(16)15(18-2)8-7-13-5-4-10-20-13/h6,9,11,13,15,18H,3-5,7-8,10H2,1-2H3
InChIKeyXIRGRKJMADICPF-UHFFFAOYSA-N
XLogP4.07
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 65154712
1-(4-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 104993158
1-(5-bromo-2-ethoxyphenyl)-2-(oxolan-2-yl)ethanol
CID 65157940
1-(4-bromo-2,5-dimethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 105056695
1-(2-bromo-4,5-dimethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 65156118
1-(2-bromo-4-methoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 65156141
1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 103394522
1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-amine
CID 63953943
1-(2,5-dimethoxyphenyl)-N-methyl-3-(oxan-2-yl)propan-1-amine
CID 63953131
1-(5-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
CID 115816968
1-(2-bromo-3-methylphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 114024223
1-(2-ethoxy-5-methylphenyl)-3-(oxolan-2-yl)propan-1-ol
CID 65158041

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-ethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine?
The IUPAC name of 1-(5-bromo-2-ethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine (CID 65156172) is 1-(5-bromo-2-ethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine.
What is the SMILES notation for 1-(5-bromo-2-ethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine?
The canonical SMILES for 1-(5-bromo-2-ethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine is CCOc1ccc(Br)cc1C(CCC1CCCO1)NC.
What is the InChIKey of 1-(5-bromo-2-ethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine?
The InChIKey is XIRGRKJMADICPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-3-19-16-9-6-12(17)11-14(16)15(18-2)8-7-13-5-4-10-20-13/h6,9,11,13,15,18H,3-5,7-8,10H2,1-2H3.
What are the key properties of 1-(5-bromo-2-ethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine?
1-(5-bromo-2-ethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine has a molecular weight of 342.28 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-ethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine is sourced from PubChem (CID 65156172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).