1-(3,4-dimethylphenyl)-N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]methanamine

C16H17N3O2 — CID 138006353

IUPAC1-(3,4-dimethylphenyl)-N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]methanamine
SMILESCc1ccc(CNCc2noc(-c3ccco3)n2)cc1C
InChIInChI=1S/C16H17N3O2/c1-11-5-6-13(8-12(11)2)9-17-10-15-18-16(21-19-15)14-4-3-7-20-14/h3-8,17H,9-10H2,1-2H3
InChIKeyVVJICQQSQIQLJH-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.24
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]methanamine

1-(3,4-dimethylphenyl)-N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]methanamine (PubChem CID 138006353) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]methanamine
PubChem CID138006353
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name1-(3,4-dimethylphenyl)-N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]methanamine
SMILESCc1ccc(CNCc2noc(-c3ccco3)n2)cc1C
InChIInChI=1S/C16H17N3O2/c1-11-5-6-13(8-12(11)2)9-17-10-15-18-16(21-19-15)14-4-3-7-20-14/h3-8,17H,9-10H2,1-2H3
InChIKeyVVJICQQSQIQLJH-UHFFFAOYSA-N
XLogP3.24
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-4,6-dimethylpyrimidin-2-amine
CID 50973647
N-[[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62342943
N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]-1-phenylmethanamine
CID 56891299
(2S)-2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid
CID 83193795
N-[[5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62538489
1-(3-chloro-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 114078694
(2R)-1-(3,5-dimethylpyrazol-1-yl)-N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 95191455
N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-5-methylthiophene-2-carboxamide
CID 51097706
1-(3,4-dimethylphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 103884413
4-(2,5-dimethylthiophen-3-yl)-N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]butanamide
CID 136513569
(1S)-1-(4-fluorophenyl)-N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 97156209
3-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
CID 122563434

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]methanamine?
The IUPAC name of 1-(3,4-dimethylphenyl)-N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]methanamine (CID 138006353) is 1-(3,4-dimethylphenyl)-N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]methanamine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]methanamine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]methanamine is Cc1ccc(CNCc2noc(-c3ccco3)n2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]methanamine?
The InChIKey is VVJICQQSQIQLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-11-5-6-13(8-12(11)2)9-17-10-15-18-16(21-19-15)14-4-3-7-20-14/h3-8,17H,9-10H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]methanamine?
1-(3,4-dimethylphenyl)-N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]methanamine has a molecular weight of 283.33 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]methanamine is sourced from PubChem (CID 138006353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).