1-(4-bromo-2,5-dimethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine

C16H24BrNO3 — CID 105056695

IUPAC1-(4-bromo-2,5-dimethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
SMILESCNC(CCC1CCCO1)c1cc(OC)c(Br)cc1OC
InChIInChI=1S/C16H24BrNO3/c1-18-14(7-6-11-5-4-8-21-11)12-9-16(20-3)13(17)10-15(12)19-2/h9-11,14,18H,4-8H2,1-3H3
InChIKeyVJEDXMJCGXAMLZ-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.69
Rot. Bonds7

About 1-(4-bromo-2,5-dimethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine

1-(4-bromo-2,5-dimethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine (PubChem CID 105056695) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is 1-(4-bromo-2,5-dimethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-2,5-dimethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
PubChem CID105056695
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC Name1-(4-bromo-2,5-dimethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
SMILESCNC(CCC1CCCO1)c1cc(OC)c(Br)cc1OC
InChIInChI=1S/C16H24BrNO3/c1-18-14(7-6-11-5-4-8-21-11)12-9-16(20-3)13(17)10-15(12)19-2/h9-11,14,18H,4-8H2,1-3H3
InChIKeyVJEDXMJCGXAMLZ-UHFFFAOYSA-N
XLogP3.69
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-4,5-dimethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 65156118
1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 103394522
1-(2-bromo-4-methoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 65156141
1-(4-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 104993158
2-[3-(2-bromo-4,5-dimethoxyphenyl)-3-chloropropyl]oxolane
CID 65158101
1-(2,5-dimethoxyphenyl)-N-methyl-3-(oxan-2-yl)propan-1-amine
CID 63953131
1-(2-bromo-4,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-amine
CID 63953532
1-(5-bromo-2-ethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 65156172
1-(3-bromo-4-methoxyphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 65156181
1-(3-bromo-4-methylphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 104993732
2-[3-(3-bromo-4-methoxyphenyl)-3-chloropropyl]oxolane
CID 65158142
5-bromo-6-[1-(methylamino)-3-(oxolan-2-yl)propyl]-1,3-dihydrobenzimidazol-2-one
CID 65156399

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-dimethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine?
The IUPAC name of 1-(4-bromo-2,5-dimethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine (CID 105056695) is 1-(4-bromo-2,5-dimethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine.
What is the SMILES notation for 1-(4-bromo-2,5-dimethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine?
The canonical SMILES for 1-(4-bromo-2,5-dimethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine is CNC(CCC1CCCO1)c1cc(OC)c(Br)cc1OC.
What is the InChIKey of 1-(4-bromo-2,5-dimethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine?
The InChIKey is VJEDXMJCGXAMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-18-14(7-6-11-5-4-8-21-11)12-9-16(20-3)13(17)10-15(12)19-2/h9-11,14,18H,4-8H2,1-3H3.
What are the key properties of 1-(4-bromo-2,5-dimethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine?
1-(4-bromo-2,5-dimethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine has a molecular weight of 358.28 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-dimethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine is sourced from PubChem (CID 105056695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).