N-[[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]methyl]ethanamine

C16H22N2O2 — CID 54846827

IUPACN-[[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]methyl]ethanamine
SMILESCCCCOc1ccc(-c2cc(CNCC)no2)cc1
InChIInChI=1S/C16H22N2O2/c1-3-5-10-19-15-8-6-13(7-9-15)16-11-14(18-20-16)12-17-4-2/h6-9,11,17H,3-5,10,12H2,1-2H3
InChIKeyVJGXGAIJPSVDDM-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.63
Rot. Bonds8

About N-[[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]methyl]ethanamine

N-[[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]methyl]ethanamine (PubChem CID 54846827) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is N-[[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]methyl]ethanamine
PubChem CID54846827
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC NameN-[[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]methyl]ethanamine
SMILESCCCCOc1ccc(-c2cc(CNCC)no2)cc1
InChIInChI=1S/C16H22N2O2/c1-3-5-10-19-15-8-6-13(7-9-15)16-11-14(18-20-16)12-17-4-2/h6-9,11,17H,3-5,10,12H2,1-2H3
InChIKeyVJGXGAIJPSVDDM-UHFFFAOYSA-N
XLogP3.63
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-[5-(4-octoxyphenyl)-1,2-oxazol-3-yl]methanamine
CID 54846542
N-[[5-(4-butan-2-yloxyphenyl)-1,2-oxazol-3-yl]methyl]ethanamine
CID 54846478
2-[5-(4-propoxyphenyl)-1,2-oxazol-3-yl]ethanamine
CID 95732607
4-butoxy-N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 16866990
3-(4-methylphenyl)-5-(4-pentoxyphenyl)-1,2-oxazole
CID 122432767
5-(4-propoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 54846705
4-[3-(4-butoxyphenyl)-1,2-oxazol-5-yl]benzonitrile
CID 71367381
3-(4-bromophenyl)-5-(4-decoxyphenyl)-1,2-oxazole
CID 25227832
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111277052
N-[[5-[(4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]methyl]ethanamine
CID 62453644
3-ethyl-5-(4-methoxyphenyl)-1,2-oxazole
CID 59226263
5-[3,5-bis[3-(4-propoxyphenyl)-1,2-oxazol-5-yl]phenyl]-3-(4-propoxyphenyl)-1,2-oxazole
CID 53360252

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]methyl]ethanamine (CID 54846827) is N-[[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]methyl]ethanamine is CCCCOc1ccc(-c2cc(CNCC)no2)cc1.
What is the InChIKey of N-[[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]methyl]ethanamine?
The InChIKey is VJGXGAIJPSVDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-5-10-19-15-8-6-13(7-9-15)16-11-14(18-20-16)12-17-4-2/h6-9,11,17H,3-5,10,12H2,1-2H3.
What are the key properties of N-[[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]methyl]ethanamine?
N-[[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]methyl]ethanamine has a molecular weight of 274.36 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 54846827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).