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

C16H14ClN3O — CID 62330603

IUPAC3-chloro-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1ccc(Cc2noc(-c3ccc(N)cc3Cl)n2)cc1
InChIInChI=1S/C16H14ClN3O/c1-10-2-4-11(5-3-10)8-15-19-16(21-20-15)13-7-6-12(18)9-14(13)17/h2-7,9H,8,18H2,1H3
InChIKeyBSXYMAACXRQJMI-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.87
Rot. Bonds3

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

3-chloro-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 62330603) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 3-chloro-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-chloro-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
PubChem CID62330603
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name3-chloro-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1ccc(Cc2noc(-c3ccc(N)cc3Cl)n2)cc1
InChIInChI=1S/C16H14ClN3O/c1-10-2-4-11(5-3-10)8-15-19-16(21-20-15)13-7-6-12(18)9-14(13)17/h2-7,9H,8,18H2,1H3
InChIKeyBSXYMAACXRQJMI-UHFFFAOYSA-N
XLogP3.87
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-chloro-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline 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

3-chloro-4-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 61399115
3-chloro-4-(3-propyl-1,2,4-oxadiazol-5-yl)aniline
CID 61398974
4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-chloroaniline
CID 62828456
3-chloro-4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65094637
2-methyl-6-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 62329723
2-methyl-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 62947735
3-fluoro-4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107795420
3-chloro-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63840346
2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 43152214
2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]thiophen-3-amine
CID 62329730
4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 61375130
4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]aniline
CID 99988179

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-chloro-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline (CID 62330603) is 3-chloro-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-chloro-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-chloro-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline is Cc1ccc(Cc2noc(-c3ccc(N)cc3Cl)n2)cc1.
What is the InChIKey of 3-chloro-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is BSXYMAACXRQJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-10-2-4-11(5-3-10)8-15-19-16(21-20-15)13-7-6-12(18)9-14(13)17/h2-7,9H,8,18H2,1H3.
What are the key properties of 3-chloro-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
3-chloro-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 299.76 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 62330603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).