3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine

C16H21BrN2O2 — CID 81475753

IUPAC3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCCCc1ncc(-c2ccc(C)c(Br)c2)o1
InChIInChI=1S/C16H21BrN2O2/c1-12-5-6-13(10-14(12)17)15-11-19-16(21-15)4-3-7-18-8-9-20-2/h5-6,10-11,18H,3-4,7-9H2,1-2H3
InChIKeyOXTWZKOCOPEXQX-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.58
Rot. Bonds8

About 3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine

3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine (PubChem CID 81475753) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine.

Molecular Properties

Compound Name3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
PubChem CID81475753
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCCCc1ncc(-c2ccc(C)c(Br)c2)o1
InChIInChI=1S/C16H21BrN2O2/c1-12-5-6-13(10-14(12)17)15-11-19-16(21-15)4-3-7-18-8-9-20-2/h5-6,10-11,18H,3-4,7-9H2,1-2H3
InChIKeyOXTWZKOCOPEXQX-UHFFFAOYSA-N
XLogP3.58
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-ethylpropan-1-amine
CID 81488018
3-[5-(3,5-dimethylphenyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
CID 65185146
2-[5-(3-bromo-4-fluorophenyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)ethanamine
CID 107952761
3-[5-(5-bromothiophen-3-yl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
CID 107966754
3-[5-(furan-3-yl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
CID 65184897
3-[5-(3-bromothiophen-2-yl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
CID 65184545
3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
CID 65184898
3-[5-(2,5-dimethylfuran-3-yl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
CID 65184796
3-[5-(5-iodothiophen-3-yl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
CID 79691218
3-[5-(4-bromo-3-fluorophenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
CID 65187021
N-[[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 81488017
3-[5-(2-ethyl-5-methylpyrazol-3-yl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
CID 66120896

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine?
The IUPAC name of 3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine (CID 81475753) is 3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine.
What is the SMILES notation for 3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine?
The canonical SMILES for 3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine is COCCNCCCc1ncc(-c2ccc(C)c(Br)c2)o1.
What is the InChIKey of 3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine?
The InChIKey is OXTWZKOCOPEXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-12-5-6-13(10-14(12)17)15-11-19-16(21-15)4-3-7-18-8-9-20-2/h5-6,10-11,18H,3-4,7-9H2,1-2H3.
What are the key properties of 3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine?
3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine has a molecular weight of 353.26 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine is sourced from PubChem (CID 81475753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).