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

C14H17BrN2O — CID 81488017

IUPACN-[[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ncc(-c2ccc(C)c(Br)c2)o1
InChIInChI=1S/C14H17BrN2O/c1-3-6-16-9-14-17-8-13(18-14)11-5-4-10(2)12(15)7-11/h4-5,7-8,16H,3,6,9H2,1-2H3
InChIKeyJSNFBHONCVFJKS-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.91
Rot. Bonds5

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

N-[[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine (PubChem CID 81488017) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is N-[[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
PubChem CID81488017
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC NameN-[[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ncc(-c2ccc(C)c(Br)c2)o1
InChIInChI=1S/C14H17BrN2O/c1-3-6-16-9-14-17-8-13(18-14)11-5-4-10(2)12(15)7-11/h4-5,7-8,16H,3,6,9H2,1-2H3
InChIKeyJSNFBHONCVFJKS-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-[[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine (CID 81488017) is N-[[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine is CCCNCc1ncc(-c2ccc(C)c(Br)c2)o1.
What is the InChIKey of N-[[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine?
The InChIKey is JSNFBHONCVFJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-3-6-16-9-14-17-8-13(18-14)11-5-4-10(2)12(15)7-11/h4-5,7-8,16H,3,6,9H2,1-2H3.
What are the key properties of N-[[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine?
N-[[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-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-[[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 81488017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).