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

C14H17BrN2O — CID 113461101

IUPACN-[[2-(3-bromo-5-methylphenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1coc(-c2cc(C)cc(Br)c2)n1
InChIInChI=1S/C14H17BrN2O/c1-3-4-16-8-13-9-18-14(17-13)11-5-10(2)6-12(15)7-11/h5-7,9,16H,3-4,8H2,1-2H3
InChIKeyWMNAXLDEUYEEDN-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.91
Rot. Bonds5

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

N-[[2-(3-bromo-5-methylphenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine (PubChem CID 113461101) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is N-[[2-(3-bromo-5-methylphenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3-bromo-5-methylphenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
PubChem CID113461101
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC NameN-[[2-(3-bromo-5-methylphenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1coc(-c2cc(C)cc(Br)c2)n1
InChIInChI=1S/C14H17BrN2O/c1-3-4-16-8-13-9-18-14(17-13)11-5-10(2)6-12(15)7-11/h5-7,9,16H,3-4,8H2,1-2H3
InChIKeyWMNAXLDEUYEEDN-UHFFFAOYSA-N
XLogP3.91
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.91
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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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromo-5-methylphenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3-bromo-5-methylphenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine (CID 113461101) is N-[[2-(3-bromo-5-methylphenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3-bromo-5-methylphenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3-bromo-5-methylphenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine is CCCNCc1coc(-c2cc(C)cc(Br)c2)n1.
What is the InChIKey of N-[[2-(3-bromo-5-methylphenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine?
The InChIKey is WMNAXLDEUYEEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-3-4-16-8-13-9-18-14(17-13)11-5-10(2)6-12(15)7-11/h5-7,9,16H,3-4,8H2,1-2H3.
What are the key properties of N-[[2-(3-bromo-5-methylphenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine?
N-[[2-(3-bromo-5-methylphenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine has a molecular weight of 309.21 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-bromo-5-methylphenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 113461101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).