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

C16H21BrN2O — CID 65186973

IUPAC3-[5-(4-bromo-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
SMILESCCCNCCCc1ncc(-c2ccc(Br)cc2C)o1
InChIInChI=1S/C16H21BrN2O/c1-3-8-18-9-4-5-16-19-11-15(20-16)14-7-6-13(17)10-12(14)2/h6-7,10-11,18H,3-5,8-9H2,1-2H3
InChIKeyKDDYBXLQNIWMKO-UHFFFAOYSA-N
MW337.26 g/mol
LogP4.34
Rot. Bonds7

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

3-[5-(4-bromo-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine (PubChem CID 65186973) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is 3-[5-(4-bromo-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(4-bromo-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
PubChem CID65186973
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name3-[5-(4-bromo-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
SMILESCCCNCCCc1ncc(-c2ccc(Br)cc2C)o1
InChIInChI=1S/C16H21BrN2O/c1-3-8-18-9-4-5-16-19-11-15(20-16)14-7-6-13(17)10-12(14)2/h6-7,10-11,18H,3-5,8-9H2,1-2H3
InChIKeyKDDYBXLQNIWMKO-UHFFFAOYSA-N
XLogP4.34
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[5-(5-bromo-2-methylphenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65309183
5-(4-bromo-2-methylphenyl)-2-(2-chloroethyl)-1,3-oxazole
CID 65180226
3-[5-(2,4-dibromophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine
CID 107941921
3-[5-(2,5-dimethylfuran-3-yl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
CID 65186776
1-[5-(4-bromo-2-methylphenyl)-1,3-oxazol-2-yl]-N-methylmethanamine
CID 65179261
N-[[5-(2,4-dibromophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 114018757
3-[5-(3-fluoro-4-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
CID 65186872
3-[5-(4-chloro-2-methoxyphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
CID 65187028
3-[5-(3-chloro-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
CID 107100477
N-[2-[5-(2-bromophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65183219
N-[1-[5-(4-bromo-2-methylphenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65181758
N-[2-[5-(2-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 107994742

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromo-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine?
The IUPAC name of 3-[5-(4-bromo-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine (CID 65186973) is 3-[5-(4-bromo-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine.
What is the SMILES notation for 3-[5-(4-bromo-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine?
The canonical SMILES for 3-[5-(4-bromo-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine is CCCNCCCc1ncc(-c2ccc(Br)cc2C)o1.
What is the InChIKey of 3-[5-(4-bromo-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine?
The InChIKey is KDDYBXLQNIWMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-3-8-18-9-4-5-16-19-11-15(20-16)14-7-6-13(17)10-12(14)2/h6-7,10-11,18H,3-5,8-9H2,1-2H3.
What are the key properties of 3-[5-(4-bromo-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine?
3-[5-(4-bromo-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine has a molecular weight of 337.26 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromo-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine is sourced from PubChem (CID 65186973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).