N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]prop-2-en-1-amine

C13H15N3O2 — CID 110653439

IUPACN-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1nnc(COc2ccccc2)o1
InChIInChI=1S/C13H15N3O2/c1-2-8-14-9-12-15-16-13(18-12)10-17-11-6-4-3-5-7-11/h2-7,14H,1,8-10H2
InChIKeyNYMZQIBLLYDENQ-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.92
Rot. Bonds7

About N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]prop-2-en-1-amine

N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]prop-2-en-1-amine (PubChem CID 110653439) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]prop-2-en-1-amine
PubChem CID110653439
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC NameN-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1nnc(COc2ccccc2)o1
InChIInChI=1S/C13H15N3O2/c1-2-8-14-9-12-15-16-13(18-12)10-17-11-6-4-3-5-7-11/h2-7,14H,1,8-10H2
InChIKeyNYMZQIBLLYDENQ-UHFFFAOYSA-N
XLogP1.92
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(phenoxymethyl)-5-[(4-phenoxyphenoxy)methyl]-1,3,4-oxadiazole
CID 110656017
2-(phenoxymethyl)-5-[6-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]hexyl]-1,3,4-oxadiazole
CID 11259075
2-[(3-chlorophenoxy)methyl]-5-(phenoxymethyl)-1,3,4-oxadiazole
CID 110655988
4-N,4-N-dimethyl-1-N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]benzene-1,4-diamine
CID 110653589
2,4-dichloro-N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110653618
N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylpropan-1-amine
CID 110653522
2-(phenoxymethyl)-5-(piperazin-1-ylmethyl)-1,3,4-oxadiazole
CID 94283229
2-(benzenesulfonylmethyl)-5-(phenoxymethyl)-1,3,4-oxadiazole
CID 110656615
N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]prop-2-en-1-amine
CID 110653635
N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methoxy]-1,1-diphenylmethanimine
CID 15954166
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]prop-2-en-1-amine
CID 110652403
2-(phenoxymethyl)-5-(pyridin-2-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 110656609

Frequently Asked Questions

What is the IUPAC name of N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]prop-2-en-1-amine?
The IUPAC name of N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]prop-2-en-1-amine (CID 110653439) is N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]prop-2-en-1-amine?
The canonical SMILES for N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]prop-2-en-1-amine is C=CCNCc1nnc(COc2ccccc2)o1.
What is the InChIKey of N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]prop-2-en-1-amine?
The InChIKey is NYMZQIBLLYDENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-2-8-14-9-12-15-16-13(18-12)10-17-11-6-4-3-5-7-11/h2-7,14H,1,8-10H2.
What are the key properties of N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]prop-2-en-1-amine?
N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]prop-2-en-1-amine has a molecular weight of 245.28 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]methyl]prop-2-en-1-amine is sourced from PubChem (CID 110653439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).