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

C16H17N5 — CID 61376996

IUPAC2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]-3-methylaniline
SMILESCc1cc(C)cc(-n2nnnc2-c2c(C)cccc2N)c1
InChIInChI=1S/C16H17N5/c1-10-7-11(2)9-13(8-10)21-16(18-19-20-21)15-12(3)5-4-6-14(15)17/h4-9H,17H2,1-3H3
InChIKeyLGKSXQQSYYBNIF-UHFFFAOYSA-N
MW279.35 g/mol
LogP2.84
Rot. Bonds2

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

2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]-3-methylaniline (PubChem CID 61376996) has the molecular formula C16H17N5 and a molecular weight of 279.35 g/mol. Its IUPAC name is 2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]-3-methylaniline.

Molecular Properties

Compound Name2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]-3-methylaniline
PubChem CID61376996
Molecular FormulaC16H17N5
Molecular Weight279.35 g/mol
Exact Mass279.15
IUPAC Name2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]-3-methylaniline
SMILESCc1cc(C)cc(-n2nnnc2-c2c(C)cccc2N)c1
InChIInChI=1S/C16H17N5/c1-10-7-11(2)9-13(8-10)21-16(18-19-20-21)15-12(3)5-4-6-14(15)17/h4-9H,17H2,1-3H3
InChIKeyLGKSXQQSYYBNIF-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

2-[1-(3-chlorophenyl)tetrazol-5-yl]-3-methylaniline
CID 61353438
2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]aniline
CID 61352223
2-chloro-3-[1-(3,5-dimethylphenyl)tetrazol-5-yl]aniline
CID 115936198
2-[1-(4-bromo-3-fluorophenyl)tetrazol-5-yl]-3-methylaniline
CID 65436222
2-[1-(2-chloro-5-methylphenyl)tetrazol-5-yl]-3-methylaniline
CID 107638746
2-[1-(2,6-dichlorophenyl)tetrazol-5-yl]-3-methylaniline
CID 65499080
4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]aniline
CID 61352610
3-methoxy-2-[1-(4-methylphenyl)tetrazol-5-yl]aniline
CID 81397886
2-[1-(2-bromo-5-chlorophenyl)tetrazol-5-yl]-3-methylaniline
CID 81256096
2-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]-3-methylaniline
CID 61352841
3-[1-(3-methylphenyl)tetrazol-5-yl]aniline
CID 61352817
3-chloro-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]aniline
CID 63661482

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]-3-methylaniline?
The IUPAC name of 2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]-3-methylaniline (CID 61376996) is 2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]-3-methylaniline.
What is the SMILES notation for 2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]-3-methylaniline?
The canonical SMILES for 2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]-3-methylaniline is Cc1cc(C)cc(-n2nnnc2-c2c(C)cccc2N)c1.
What is the InChIKey of 2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]-3-methylaniline?
The InChIKey is LGKSXQQSYYBNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5/c1-10-7-11(2)9-13(8-10)21-16(18-19-20-21)15-12(3)5-4-6-14(15)17/h4-9H,17H2,1-3H3.
What are the key properties of 2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]-3-methylaniline?
2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]-3-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 2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]-3-methylaniline is sourced from PubChem (CID 61376996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).