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

C14H15N3O3 — CID 78912899

IUPACN-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
SMILESC#CCNCc1nc(-c2ccc(OC)c(OC)c2)no1
InChIInChI=1S/C14H15N3O3/c1-4-7-15-9-13-16-14(17-20-13)10-5-6-11(18-2)12(8-10)19-3/h1,5-6,8,15H,7,9H2,2-3H3
InChIKeyWJWTXQPRNFHMAP-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.48
Rot. Bonds6

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

N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine (PubChem CID 78912899) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
PubChem CID78912899
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC NameN-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
SMILESC#CCNCc1nc(-c2ccc(OC)c(OC)c2)no1
InChIInChI=1S/C14H15N3O3/c1-4-7-15-9-13-16-14(17-20-13)10-5-6-11(18-2)12(8-10)19-3/h1,5-6,8,15H,7,9H2,2-3H3
InChIKeyWJWTXQPRNFHMAP-UHFFFAOYSA-N
XLogP1.48
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[3-(3,4-dimethoxyphenyl)-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

4-[5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136938573
1-cyclopropyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine;hydrochloride
CID 119948113
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyaniline
CID 55409486
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxobutanamide
CID 3161681
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethylpropanamide
CID 6492223
2,3-dichloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 55436861
3-(3,4-dimethoxyphenyl)-5-(methylsulfonylmethyl)-1,2,4-oxadiazole
CID 47206961
3-(3,4-dimethoxyphenyl)-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 2980841
1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride
CID 119947800
cis-(1S,3R)-3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95389193
3-(3,4-dimethoxyphenyl)-5-heptyl-1,2,4-oxadiazole
CID 19658114
2-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 55436862

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?
The IUPAC name of N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine (CID 78912899) is N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine is C#CCNCc1nc(-c2ccc(OC)c(OC)c2)no1.
What is the InChIKey of N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?
The InChIKey is WJWTXQPRNFHMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-4-7-15-9-13-16-14(17-20-13)10-5-6-11(18-2)12(8-10)19-3/h1,5-6,8,15H,7,9H2,2-3H3.
What are the key properties of N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine has a molecular weight of 273.29 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine is sourced from PubChem (CID 78912899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).