5-[(but-2-ynylamino)methyl]-1,3-oxazol-2-amine

C8H11N3O — CID 130731441

IUPAC5-[(but-2-ynylamino)methyl]-1,3-oxazol-2-amine
SMILESCC#CCNCc1cnc(N)o1
InChIInChI=1S/C8H11N3O/c1-2-3-4-10-5-7-6-11-8(9)12-7/h6,10H,4-5H2,1H3,(H2,9,11)
InChIKeyZQKUBUDHCLDLAQ-UHFFFAOYSA-N
MW165.20 g/mol
LogP0.37
Rot. Bonds3

About 5-[(but-2-ynylamino)methyl]-1,3-oxazol-2-amine

5-[(but-2-ynylamino)methyl]-1,3-oxazol-2-amine (PubChem CID 130731441) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 5-[(but-2-ynylamino)methyl]-1,3-oxazol-2-amine.

Molecular Properties

Compound Name5-[(but-2-ynylamino)methyl]-1,3-oxazol-2-amine
PubChem CID130731441
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name5-[(but-2-ynylamino)methyl]-1,3-oxazol-2-amine
SMILESCC#CCNCc1cnc(N)o1
InChIInChI=1S/C8H11N3O/c1-2-3-4-10-5-7-6-11-8(9)12-7/h6,10H,4-5H2,1H3,(H2,9,11)
InChIKeyZQKUBUDHCLDLAQ-UHFFFAOYSA-N
XLogP0.37
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methylpyrimidin-5-yl)methyl]but-2-yn-1-amine
CID 130702361
N-(1,2,5-thiadiazol-3-ylmethyl)but-2-yn-1-amine
CID 130815395
3-N-but-2-ynylpyrazine-2,3-diamine
CID 102987241
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-pyridin-4-ylmethanamine
CID 103275184
5-[(4-methylphenoxy)methyl]-1,3-oxazol-2-amine
CID 117192276
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(2,4,5-trimethylphenyl)methanamine
CID 104889459
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine
CID 103275263
N-[(5-methylthiophen-2-yl)methyl]but-2-yn-1-amine
CID 62310353
N-(thiadiazol-4-ylmethyl)but-2-yn-1-amine
CID 115908801
5-(azepan-1-ylmethyl)-1,3-oxazol-2-amine
CID 117192196
N-[(3-bromofuran-2-yl)methyl]but-2-yn-1-amine
CID 103868568
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]but-2-yn-1-amine
CID 62310554

Frequently Asked Questions

What is the IUPAC name of 5-[(but-2-ynylamino)methyl]-1,3-oxazol-2-amine?
The IUPAC name of 5-[(but-2-ynylamino)methyl]-1,3-oxazol-2-amine (CID 130731441) is 5-[(but-2-ynylamino)methyl]-1,3-oxazol-2-amine.
What is the SMILES notation for 5-[(but-2-ynylamino)methyl]-1,3-oxazol-2-amine?
The canonical SMILES for 5-[(but-2-ynylamino)methyl]-1,3-oxazol-2-amine is CC#CCNCc1cnc(N)o1.
What is the InChIKey of 5-[(but-2-ynylamino)methyl]-1,3-oxazol-2-amine?
The InChIKey is ZQKUBUDHCLDLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c1-2-3-4-10-5-7-6-11-8(9)12-7/h6,10H,4-5H2,1H3,(H2,9,11).
What are the key properties of 5-[(but-2-ynylamino)methyl]-1,3-oxazol-2-amine?
5-[(but-2-ynylamino)methyl]-1,3-oxazol-2-amine has a molecular weight of 165.20 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(but-2-ynylamino)methyl]-1,3-oxazol-2-amine is sourced from PubChem (CID 130731441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).