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

C13H19N5 — CID 61377038

IUPAC2-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-3-methylaniline
SMILESCc1cccc(N)c1-c1nnnn1CC(C)(C)C
InChIInChI=1S/C13H19N5/c1-9-6-5-7-10(14)11(9)12-15-16-17-18(12)8-13(2,3)4/h5-7H,8,14H2,1-4H3
InChIKeyXNQLGRZQSFERIR-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.28
Rot. Bonds2

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

2-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-3-methylaniline (PubChem CID 61377038) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-3-methylaniline.

Molecular Properties

Compound Name2-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-3-methylaniline
PubChem CID61377038
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC Name2-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-3-methylaniline
SMILESCc1cccc(N)c1-c1nnnn1CC(C)(C)C
InChIInChI=1S/C13H19N5/c1-9-6-5-7-10(14)11(9)12-15-16-17-18(12)8-13(2,3)4/h5-7H,8,14H2,1-4H3
InChIKeyXNQLGRZQSFERIR-UHFFFAOYSA-N
XLogP2.28
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

2-[1-(cyclopropylmethyl)tetrazol-5-yl]-3-methylaniline
CID 61351467
3-methyl-2-[1-(3-methyl-2-propan-2-ylbutyl)tetrazol-5-yl]aniline
CID 102907804
3-methyl-2-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline
CID 115521943
2-[1-(2-ethoxyethyl)tetrazol-5-yl]-3-methylaniline
CID 61353827
2-[1-(2,2-dimethylbutyl)tetrazol-5-yl]-3-methoxyaniline
CID 103464142
3-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-4-methylaniline
CID 61377800
3-methyl-2-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline
CID 106010851
5-chloro-2-[1-(2,2-dimethylpropyl)tetrazol-5-yl]aniline
CID 61376438
2-methyl-6-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
CID 61352693
3-methyl-2-[1-(3-methylcyclobutyl)tetrazol-5-yl]aniline
CID 113467452
2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]-3-methylaniline
CID 61376996
2-[1-(2,6-dichlorophenyl)tetrazol-5-yl]-3-methylaniline
CID 65499080

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-3-methylaniline?
The IUPAC name of 2-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-3-methylaniline (CID 61377038) is 2-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-3-methylaniline.
What is the SMILES notation for 2-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-3-methylaniline?
The canonical SMILES for 2-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-3-methylaniline is Cc1cccc(N)c1-c1nnnn1CC(C)(C)C.
What is the InChIKey of 2-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-3-methylaniline?
The InChIKey is XNQLGRZQSFERIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5/c1-9-6-5-7-10(14)11(9)12-15-16-17-18(12)8-13(2,3)4/h5-7H,8,14H2,1-4H3.
What are the key properties of 2-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-3-methylaniline?
2-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-3-methylaniline has a molecular weight of 245.33 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-3-methylaniline is sourced from PubChem (CID 61377038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).