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

C14H15N3O2 — CID 79274026

IUPACN-[[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
SMILESC#CCNCc1nc(Cc2cccc(OC)c2)no1
InChIInChI=1S/C14H15N3O2/c1-3-7-15-10-14-16-13(17-19-14)9-11-5-4-6-12(8-11)18-2/h1,4-6,8,15H,7,9-10H2,2H3
InChIKeyUDDXOPKDGSSHDX-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.39
Rot. Bonds6

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

N-[[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine (PubChem CID 79274026) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is N-[[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
PubChem CID79274026
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC NameN-[[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
SMILESC#CCNCc1nc(Cc2cccc(OC)c2)no1
InChIInChI=1S/C14H15N3O2/c1-3-7-15-10-14-16-13(17-19-14)9-11-5-4-6-12(8-11)18-2/h1,4-6,8,15H,7,9-10H2,2H3
InChIKeyUDDXOPKDGSSHDX-UHFFFAOYSA-N
XLogP1.39
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 61262732
1-cyclopropyl-2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 63350290
2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 61272827
1-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346314
3-hydroxy-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106524109
1-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 62653786
1-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 62627840
3-(4,4-dimethylpentyl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 59405227
N-ethyl-2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 62852078
4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine
CID 61261610
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-phenylmethanamine
CID 43663035
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-[3-(2-methoxyphenyl)phenyl]methanamine
CID 16672060

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?
The IUPAC name of N-[[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine (CID 79274026) is N-[[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine is C#CCNCc1nc(Cc2cccc(OC)c2)no1.
What is the InChIKey of N-[[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?
The InChIKey is UDDXOPKDGSSHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-3-7-15-10-14-16-13(17-19-14)9-11-5-4-6-12(8-11)18-2/h1,4-6,8,15H,7,9-10H2,2H3.
What are the key properties of N-[[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?
N-[[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine has a molecular weight of 257.29 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine is sourced from PubChem (CID 79274026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).