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

C14H16BrClN2O — CID 107994742

IUPACN-[2-[5-(2-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
SMILESCCCNCCc1ncc(-c2ccc(Cl)cc2Br)o1
InChIInChI=1S/C14H16BrClN2O/c1-2-6-17-7-5-14-18-9-13(19-14)11-4-3-10(16)8-12(11)15/h3-4,8-9,17H,2,5-7H2,1H3
InChIKeyCMTKGOZSIJRZHV-UHFFFAOYSA-N
MW343.65 g/mol
LogP4.30
Rot. Bonds6

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

N-[2-[5-(2-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine (PubChem CID 107994742) has the molecular formula C14H16BrClN2O and a molecular weight of 343.65 g/mol. Its IUPAC name is N-[2-[5-(2-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-[5-(2-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
PubChem CID107994742
Molecular FormulaC14H16BrClN2O
Molecular Weight343.65 g/mol
Exact Mass342.01
IUPAC NameN-[2-[5-(2-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
SMILESCCCNCCc1ncc(-c2ccc(Cl)cc2Br)o1
InChIInChI=1S/C14H16BrClN2O/c1-2-6-17-7-5-14-18-9-13(19-14)11-4-3-10(16)8-12(11)15/h3-4,8-9,17H,2,5-7H2,1H3
InChIKeyCMTKGOZSIJRZHV-UHFFFAOYSA-N
XLogP4.30
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.65
LogP ≤ 54.30
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

2-[5-(2-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine
CID 107994739
N-[2-[5-(2-bromophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65183219
N-[[5-(2-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]methyl]ethanamine
CID 107994680
3-[5-(2-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-amine
CID 107994673
3-[5-(4-chloro-2-methoxyphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
CID 65187028
N-[2-[5-(5-bromo-2-methylphenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65309183
N-[2-[5-(2-fluoro-5-methylphenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65182962
2-[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine
CID 65183095
N-[[5-(2,4-dibromophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 114018757
N-[[5-(2-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2-methylpropan-1-amine
CID 107994699
3-[5-(4-bromo-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
CID 65186973
3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-N-ethylpropan-1-amine
CID 65187402

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(2-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine?
The IUPAC name of N-[2-[5-(2-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine (CID 107994742) is N-[2-[5-(2-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[2-[5-(2-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[2-[5-(2-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine is CCCNCCc1ncc(-c2ccc(Cl)cc2Br)o1.
What is the InChIKey of N-[2-[5-(2-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine?
The InChIKey is CMTKGOZSIJRZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2O/c1-2-6-17-7-5-14-18-9-13(19-14)11-4-3-10(16)8-12(11)15/h3-4,8-9,17H,2,5-7H2,1H3.
What are the key properties of N-[2-[5-(2-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine?
N-[2-[5-(2-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine has a molecular weight of 343.65 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(2-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine is sourced from PubChem (CID 107994742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).