N-[[2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]prop-2-yn-1-amine

C14H14N2O — CID 56675870

IUPACN-[[2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]prop-2-yn-1-amine
SMILESC#CCNCc1coc(-c2ccccc2C)n1
InChIInChI=1S/C14H14N2O/c1-3-8-15-9-12-10-17-14(16-12)13-7-5-4-6-11(13)2/h1,4-7,10,15H,8-9H2,2H3
InChIKeyJNIJZSUMBBYLTJ-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.37
Rot. Bonds4

About N-[[2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]prop-2-yn-1-amine

N-[[2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]prop-2-yn-1-amine (PubChem CID 56675870) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is N-[[2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[[2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]prop-2-yn-1-amine
PubChem CID56675870
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC NameN-[[2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]prop-2-yn-1-amine
SMILESC#CCNCc1coc(-c2ccccc2C)n1
InChIInChI=1S/C14H14N2O/c1-3-8-15-9-12-10-17-14(16-12)13-7-5-4-6-11(13)2/h1,4-7,10,15H,8-9H2,2H3
InChIKeyJNIJZSUMBBYLTJ-UHFFFAOYSA-N
XLogP2.37
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]prop-2-yn-1-amine?
The IUPAC name of N-[[2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]prop-2-yn-1-amine (CID 56675870) is N-[[2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[[2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[[2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]prop-2-yn-1-amine is C#CCNCc1coc(-c2ccccc2C)n1.
What is the InChIKey of N-[[2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]prop-2-yn-1-amine?
The InChIKey is JNIJZSUMBBYLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-3-8-15-9-12-10-17-14(16-12)13-7-5-4-6-11(13)2/h1,4-7,10,15H,8-9H2,2H3.
What are the key properties of N-[[2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]prop-2-yn-1-amine?
N-[[2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]prop-2-yn-1-amine has a molecular weight of 226.28 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]prop-2-yn-1-amine is sourced from PubChem (CID 56675870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).