2-methyl-3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline

C14H17N3O2 — CID 103985852

IUPAC2-methyl-3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1c(N)cccc1-c1nc(CC2CCOC2)no1
InChIInChI=1S/C14H17N3O2/c1-9-11(3-2-4-12(9)15)14-16-13(17-19-14)7-10-5-6-18-8-10/h2-4,10H,5-8,15H2,1H3
InChIKeyFYKQYONIYPTDET-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.21
Rot. Bonds3

About 2-methyl-3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline

2-methyl-3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 103985852) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-methyl-3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-methyl-3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID103985852
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-methyl-3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1c(N)cccc1-c1nc(CC2CCOC2)no1
InChIInChI=1S/C14H17N3O2/c1-9-11(3-2-4-12(9)15)14-16-13(17-19-14)7-10-5-6-18-8-10/h2-4,10H,5-8,15H2,1H3
InChIKeyFYKQYONIYPTDET-UHFFFAOYSA-N
XLogP2.21
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985890
3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985715
2,4-difluoro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985869
3-fluoro-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107795571
3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 55151915
2,4-dibromo-6-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985859
2-chloro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985661
2,4-dichloro-6-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985752
2-methyl-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 62947735
2-methyl-3-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 82831134
3-(oxolan-3-ylmethyl)-N-propan-2-yl-1,2,4-oxadiazol-5-amine
CID 103987943
3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928462

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-methyl-3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 103985852) is 2-methyl-3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-methyl-3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-methyl-3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline is Cc1c(N)cccc1-c1nc(CC2CCOC2)no1.
What is the InChIKey of 2-methyl-3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is FYKQYONIYPTDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9-11(3-2-4-12(9)15)14-16-13(17-19-14)7-10-5-6-18-8-10/h2-4,10H,5-8,15H2,1H3.
What are the key properties of 2-methyl-3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
2-methyl-3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 259.31 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 103985852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).