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

C13H19N5 — CID 61377800

IUPAC3-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-4-methylaniline
SMILESCc1ccc(N)cc1-c1nnnn1CC(C)(C)C
InChIInChI=1S/C13H19N5/c1-9-5-6-10(14)7-11(9)12-15-16-17-18(12)8-13(2,3)4/h5-7H,8,14H2,1-4H3
InChIKeyPGEOAHOCNCVYHV-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.28
Rot. Bonds2

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

3-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-4-methylaniline (PubChem CID 61377800) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is 3-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-4-methylaniline.

Molecular Properties

Compound Name3-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-4-methylaniline
PubChem CID61377800
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC Name3-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-4-methylaniline
SMILESCc1ccc(N)cc1-c1nnnn1CC(C)(C)C
InChIInChI=1S/C13H19N5/c1-9-5-6-10(14)7-11(9)12-15-16-17-18(12)8-13(2,3)4/h5-7H,8,14H2,1-4H3
InChIKeyPGEOAHOCNCVYHV-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 3-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-4-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

3-[1-(cyclopropylmethyl)tetrazol-5-yl]-4-methylaniline
CID 61352252
3-(1-butyltetrazol-5-yl)-4-methylaniline
CID 61352668
3-[1-(2-methoxyethyl)tetrazol-5-yl]-4-methylaniline
CID 61377000
4-methyl-3-[1-(2-methylbutan-2-yl)tetrazol-5-yl]aniline
CID 61378524
5-chloro-2-[1-(2,2-dimethylpropyl)tetrazol-5-yl]aniline
CID 61376438
4-methyl-3-[1-(3-propoxypropyl)tetrazol-5-yl]aniline
CID 82946463
4-methyl-3-[1-[(2-methylcyclopentyl)methyl]tetrazol-5-yl]aniline
CID 107420425
2-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-3-methylaniline
CID 61377038
3-[1-(2-ethylhexyl)tetrazol-5-yl]-4-methylaniline
CID 107817865
4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]benzene-1,3-diamine
CID 61352878
3-methoxy-4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
CID 104784465
4-methyl-3-[1-(2-methylpentan-3-yl)tetrazol-5-yl]aniline
CID 61470520

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-4-methylaniline?
The IUPAC name of 3-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-4-methylaniline (CID 61377800) is 3-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-4-methylaniline.
What is the SMILES notation for 3-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-4-methylaniline?
The canonical SMILES for 3-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-4-methylaniline is Cc1ccc(N)cc1-c1nnnn1CC(C)(C)C.
What is the InChIKey of 3-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-4-methylaniline?
The InChIKey is PGEOAHOCNCVYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5/c1-9-5-6-10(14)7-11(9)12-15-16-17-18(12)8-13(2,3)4/h5-7H,8,14H2,1-4H3.
What are the key properties of 3-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-4-methylaniline?
3-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-4-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 3-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-4-methylaniline is sourced from PubChem (CID 61377800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).