1-[3-(2-bromo-4,5-dimethoxyphenyl)-1,2-oxazol-5-yl]butan-1-amine

C15H19BrN2O3 — CID 106224350

IUPAC1-[3-(2-bromo-4,5-dimethoxyphenyl)-1,2-oxazol-5-yl]butan-1-amine
SMILESCCCC(N)c1cc(-c2cc(OC)c(OC)cc2Br)no1
InChIInChI=1S/C15H19BrN2O3/c1-4-5-11(17)13-8-12(18-21-13)9-6-14(19-2)15(20-3)7-10(9)16/h6-8,11H,4-5,17H2,1-3H3
InChIKeyKPDYZDLYLXZGJT-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.92
Rot. Bonds6

About 1-[3-(2-bromo-4,5-dimethoxyphenyl)-1,2-oxazol-5-yl]butan-1-amine

1-[3-(2-bromo-4,5-dimethoxyphenyl)-1,2-oxazol-5-yl]butan-1-amine (PubChem CID 106224350) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 1-[3-(2-bromo-4,5-dimethoxyphenyl)-1,2-oxazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name1-[3-(2-bromo-4,5-dimethoxyphenyl)-1,2-oxazol-5-yl]butan-1-amine
PubChem CID106224350
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name1-[3-(2-bromo-4,5-dimethoxyphenyl)-1,2-oxazol-5-yl]butan-1-amine
SMILESCCCC(N)c1cc(-c2cc(OC)c(OC)cc2Br)no1
InChIInChI=1S/C15H19BrN2O3/c1-4-5-11(17)13-8-12(18-21-13)9-6-14(19-2)15(20-3)7-10(9)16/h6-8,11H,4-5,17H2,1-3H3
InChIKeyKPDYZDLYLXZGJT-UHFFFAOYSA-N
XLogP3.92
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(2-chloro-3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]butan-1-amine
CID 106224178
1-[3-(2,3,4-trimethoxyphenyl)-1,2-oxazol-5-yl]propan-1-amine
CID 106223852
1-[3-(5-bromo-2-fluorophenyl)-1,2-oxazol-5-yl]butan-1-amine
CID 114160485
1-[3-(3-bromophenyl)-1,2-oxazol-5-yl]butan-1-amine
CID 114160504
1-[3-(3-chloro-4-methoxyphenyl)-1,2-oxazol-5-yl]propan-1-amine
CID 106223910
3-(4-bromo-2,5-dimethoxyphenyl)-1,2-oxazol-5-amine
CID 3407261
4-(5-amino-1,2-oxazol-3-yl)-5-bromo-2-methoxyphenol
CID 136931171
1-[3-(4-fluoro-3-methylphenyl)-1,2-oxazol-5-yl]butan-1-amine
CID 106224128
1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 61325634
1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 43630163
1-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 61325221
1-(3-butyl-1,2-oxazol-5-yl)butan-1-amine
CID 106224130

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromo-4,5-dimethoxyphenyl)-1,2-oxazol-5-yl]butan-1-amine?
The IUPAC name of 1-[3-(2-bromo-4,5-dimethoxyphenyl)-1,2-oxazol-5-yl]butan-1-amine (CID 106224350) is 1-[3-(2-bromo-4,5-dimethoxyphenyl)-1,2-oxazol-5-yl]butan-1-amine.
What is the SMILES notation for 1-[3-(2-bromo-4,5-dimethoxyphenyl)-1,2-oxazol-5-yl]butan-1-amine?
The canonical SMILES for 1-[3-(2-bromo-4,5-dimethoxyphenyl)-1,2-oxazol-5-yl]butan-1-amine is CCCC(N)c1cc(-c2cc(OC)c(OC)cc2Br)no1.
What is the InChIKey of 1-[3-(2-bromo-4,5-dimethoxyphenyl)-1,2-oxazol-5-yl]butan-1-amine?
The InChIKey is KPDYZDLYLXZGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-4-5-11(17)13-8-12(18-21-13)9-6-14(19-2)15(20-3)7-10(9)16/h6-8,11H,4-5,17H2,1-3H3.
What are the key properties of 1-[3-(2-bromo-4,5-dimethoxyphenyl)-1,2-oxazol-5-yl]butan-1-amine?
1-[3-(2-bromo-4,5-dimethoxyphenyl)-1,2-oxazol-5-yl]butan-1-amine has a molecular weight of 355.23 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromo-4,5-dimethoxyphenyl)-1,2-oxazol-5-yl]butan-1-amine is sourced from PubChem (CID 106224350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).