1-(4-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine

C16H24BrNO2 — CID 104993158

IUPAC1-(4-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
SMILESCNC(CCCC1CCCO1)c1ccc(Br)cc1OC
InChIInChI=1S/C16H24BrNO2/c1-18-15(7-3-5-13-6-4-10-20-13)14-9-8-12(17)11-16(14)19-2/h8-9,11,13,15,18H,3-7,10H2,1-2H3
InChIKeyOAJQIXWMOJJSGN-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.07
Rot. Bonds7

About 1-(4-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine

1-(4-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine (PubChem CID 104993158) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 1-(4-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
PubChem CID104993158
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name1-(4-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
SMILESCNC(CCCC1CCCO1)c1ccc(Br)cc1OC
InChIInChI=1S/C16H24BrNO2/c1-18-15(7-3-5-13-6-4-10-20-13)14-9-8-12(17)11-16(14)19-2/h8-9,11,13,15,18H,3-7,10H2,1-2H3
InChIKeyOAJQIXWMOJJSGN-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-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-fluoro-4-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 81304740
1-(5-bromo-2-ethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 65156172
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-(2,5-dibromophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine
CID 104993304
1-(4-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 65167486
1-(4-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 65164563
1-(5-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
CID 115816968
1-(4-bromo-2-methylphenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine
CID 104993197
1-(4-bromophenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 65154712

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine?
The IUPAC name of 1-(4-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine (CID 104993158) is 1-(4-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine.
What is the SMILES notation for 1-(4-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine?
The canonical SMILES for 1-(4-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine is CNC(CCCC1CCCO1)c1ccc(Br)cc1OC.
What is the InChIKey of 1-(4-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine?
The InChIKey is OAJQIXWMOJJSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-18-15(7-3-5-13-6-4-10-20-13)14-9-8-12(17)11-16(14)19-2/h8-9,11,13,15,18H,3-7,10H2,1-2H3.
What are the key properties of 1-(4-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine?
1-(4-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-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-(4-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine is sourced from PubChem (CID 104993158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).