5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine

C16H16N4O — CID 107811636

IUPAC5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
SMILESCc1ccccc1Cc1noc(-c2cc(N)cc(N)c2)n1
InChIInChI=1S/C16H16N4O/c1-10-4-2-3-5-11(10)8-15-19-16(21-20-15)12-6-13(17)9-14(18)7-12/h2-7,9H,8,17-18H2,1H3
InChIKeyDYHLZWFEDMGUEC-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.80
Rot. Bonds3

About 5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine

5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine (PubChem CID 107811636) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
PubChem CID107811636
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
SMILESCc1ccccc1Cc1noc(-c2cc(N)cc(N)c2)n1
InChIInChI=1S/C16H16N4O/c1-10-4-2-3-5-11(10)8-15-19-16(21-20-15)12-6-13(17)9-14(18)7-12/h2-7,9H,8,17-18H2,1H3
InChIKeyDYHLZWFEDMGUEC-UHFFFAOYSA-N
XLogP2.80
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 63654384
2-methyl-5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 63846134
3-ethyl-5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 91906883
3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 62829126
5-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811600
2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 104742960
N-[4-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide
CID 154834393
5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole
CID 62596855
3-fluoro-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136789900
3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole-5-carbaldehyde
CID 63771150
2-methyl-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 113308031
(R)-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898615

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine?
The IUPAC name of 5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine (CID 107811636) is 5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine.
What is the SMILES notation for 5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine?
The canonical SMILES for 5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine is Cc1ccccc1Cc1noc(-c2cc(N)cc(N)c2)n1.
What is the InChIKey of 5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine?
The InChIKey is DYHLZWFEDMGUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-10-4-2-3-5-11(10)8-15-19-16(21-20-15)12-6-13(17)9-14(18)7-12/h2-7,9H,8,17-18H2,1H3.
What are the key properties of 5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine?
5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine has a molecular weight of 280.33 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine is sourced from PubChem (CID 107811636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).