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

C17H17N3O2 — CID 100802328

IUPAC4-[[3-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCc1ccccc1OCc1noc(Cc2ccc(N)cc2)n1
InChIInChI=1S/C17H17N3O2/c1-12-4-2-3-5-15(12)21-11-16-19-17(22-20-16)10-13-6-8-14(18)9-7-13/h2-9H,10-11,18H2,1H3
InChIKeyHKSMQWFCQWDIRX-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.13
Rot. Bonds5

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

4-[[3-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 100802328) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[[3-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[3-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID100802328
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name4-[[3-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCc1ccccc1OCc1noc(Cc2ccc(N)cc2)n1
InChIInChI=1S/C17H17N3O2/c1-12-4-2-3-5-15(12)21-11-16-19-17(22-20-16)10-13-6-8-14(18)9-7-13/h2-9H,10-11,18H2,1H3
InChIKeyHKSMQWFCQWDIRX-UHFFFAOYSA-N
XLogP3.13
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride
CID 75480838
4-[[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 63845067
[4-methyl-6-[(2-methylphenoxy)methyl]-1,3,5-triazin-2-yl]methanamine
CID 82478497
4-[[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 62798238
3-[(4-chlorophenyl)methyl]-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 876420
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazole
CID 91650127
5-ethyl-3-(naphthalen-1-yloxymethyl)-1,2,4-oxadiazole
CID 63862061
5-[(2-methylphenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 60721266
1-[3-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
CID 120893585
2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]aniline
CID 61026773
4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]aniline
CID 99988179
N,4-dimethyl-N-[2-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide
CID 53056044

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 4-[[3-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 100802328) is 4-[[3-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 4-[[3-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 4-[[3-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline is Cc1ccccc1OCc1noc(Cc2ccc(N)cc2)n1.
What is the InChIKey of 4-[[3-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is HKSMQWFCQWDIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-12-4-2-3-5-15(12)21-11-16-19-17(22-20-16)10-13-6-8-14(18)9-7-13/h2-9H,10-11,18H2,1H3.
What are the key properties of 4-[[3-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
4-[[3-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 295.34 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 100802328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).