3-[1-(2,5-dimethylphenyl)tetrazol-5-yl]-4-methylaniline

C16H17N5 — CID 61351662

IUPAC3-[1-(2,5-dimethylphenyl)tetrazol-5-yl]-4-methylaniline
SMILESCc1ccc(C)c(-n2nnnc2-c2cc(N)ccc2C)c1
InChIInChI=1S/C16H17N5/c1-10-4-5-12(3)15(8-10)21-16(18-19-20-21)14-9-13(17)7-6-11(14)2/h4-9H,17H2,1-3H3
InChIKeySZYBFZNTWPLBIE-UHFFFAOYSA-N
MW279.35 g/mol
LogP2.84
Rot. Bonds2

About 3-[1-(2,5-dimethylphenyl)tetrazol-5-yl]-4-methylaniline

3-[1-(2,5-dimethylphenyl)tetrazol-5-yl]-4-methylaniline (PubChem CID 61351662) has the molecular formula C16H17N5 and a molecular weight of 279.35 g/mol. Its IUPAC name is 3-[1-(2,5-dimethylphenyl)tetrazol-5-yl]-4-methylaniline.

Molecular Properties

Compound Name3-[1-(2,5-dimethylphenyl)tetrazol-5-yl]-4-methylaniline
PubChem CID61351662
Molecular FormulaC16H17N5
Molecular Weight279.35 g/mol
Exact Mass279.15
IUPAC Name3-[1-(2,5-dimethylphenyl)tetrazol-5-yl]-4-methylaniline
SMILESCc1ccc(C)c(-n2nnnc2-c2cc(N)ccc2C)c1
InChIInChI=1S/C16H17N5/c1-10-4-5-12(3)15(8-10)21-16(18-19-20-21)14-9-13(17)7-6-11(14)2/h4-9H,17H2,1-3H3
InChIKeySZYBFZNTWPLBIE-UHFFFAOYSA-N
XLogP2.84
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.84
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-chloro-3-[1-(2,5-dimethylphenyl)tetrazol-5-yl]aniline
CID 61351461
3-chloro-4-[1-(2,5-dimethylphenyl)tetrazol-5-yl]aniline
CID 61351658
4-methyl-3-[1-(2-methylphenyl)tetrazol-5-yl]aniline
CID 61376415
3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]-4-methylaniline
CID 61353886
3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-4-methylaniline
CID 61352684
3-[1-(3-fluoro-5-methylphenyl)tetrazol-5-yl]-4-methylaniline
CID 79047538
3-[1-(5-bromo-2-methylphenyl)tetrazol-5-yl]-4-fluoroaniline
CID 61377981
4-bromo-3-[1-(2-chloro-5-methylphenyl)tetrazol-5-yl]aniline
CID 107638770
3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methylaniline
CID 61354046
3-[1-(2,6-dichlorophenyl)tetrazol-5-yl]-4-methylaniline
CID 65499081
3-chloro-4-[1-(2-fluoro-5-methylphenyl)tetrazol-5-yl]aniline
CID 61378766
3-[1-(2-bromo-4-methylphenyl)tetrazol-5-yl]-4-chloroaniline
CID 61353857

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-dimethylphenyl)tetrazol-5-yl]-4-methylaniline?
The IUPAC name of 3-[1-(2,5-dimethylphenyl)tetrazol-5-yl]-4-methylaniline (CID 61351662) is 3-[1-(2,5-dimethylphenyl)tetrazol-5-yl]-4-methylaniline.
What is the SMILES notation for 3-[1-(2,5-dimethylphenyl)tetrazol-5-yl]-4-methylaniline?
The canonical SMILES for 3-[1-(2,5-dimethylphenyl)tetrazol-5-yl]-4-methylaniline is Cc1ccc(C)c(-n2nnnc2-c2cc(N)ccc2C)c1.
What is the InChIKey of 3-[1-(2,5-dimethylphenyl)tetrazol-5-yl]-4-methylaniline?
The InChIKey is SZYBFZNTWPLBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5/c1-10-4-5-12(3)15(8-10)21-16(18-19-20-21)14-9-13(17)7-6-11(14)2/h4-9H,17H2,1-3H3.
What are the key properties of 3-[1-(2,5-dimethylphenyl)tetrazol-5-yl]-4-methylaniline?
3-[1-(2,5-dimethylphenyl)tetrazol-5-yl]-4-methylaniline has a molecular weight of 279.35 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-dimethylphenyl)tetrazol-5-yl]-4-methylaniline is sourced from PubChem (CID 61351662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).