3-[1-(2,2-dimethylcyclopentyl)tetrazol-5-yl]-4-methoxyaniline

C15H21N5O — CID 79870045

IUPAC3-[1-(2,2-dimethylcyclopentyl)tetrazol-5-yl]-4-methoxyaniline
SMILESCOc1ccc(N)cc1-c1nnnn1C1CCCC1(C)C
InChIInChI=1S/C15H21N5O/c1-15(2)8-4-5-13(15)20-14(17-18-19-20)11-9-10(16)6-7-12(11)21-3/h6-7,9,13H,4-5,8,16H2,1-3H3
InChIKeyBEASBIJTEMORQM-UHFFFAOYSA-N
MW287.37 g/mol
LogP2.68
Rot. Bonds3

About 3-[1-(2,2-dimethylcyclopentyl)tetrazol-5-yl]-4-methoxyaniline

3-[1-(2,2-dimethylcyclopentyl)tetrazol-5-yl]-4-methoxyaniline (PubChem CID 79870045) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 3-[1-(2,2-dimethylcyclopentyl)tetrazol-5-yl]-4-methoxyaniline.

Molecular Properties

Compound Name3-[1-(2,2-dimethylcyclopentyl)tetrazol-5-yl]-4-methoxyaniline
PubChem CID79870045
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name3-[1-(2,2-dimethylcyclopentyl)tetrazol-5-yl]-4-methoxyaniline
SMILESCOc1ccc(N)cc1-c1nnnn1C1CCCC1(C)C
InChIInChI=1S/C15H21N5O/c1-15(2)8-4-5-13(15)20-14(17-18-19-20)11-9-10(16)6-7-12(11)21-3/h6-7,9,13H,4-5,8,16H2,1-3H3
InChIKeyBEASBIJTEMORQM-UHFFFAOYSA-N
XLogP2.68
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-dimethylcyclopentyl)tetrazol-5-yl]-4-methoxyaniline?
The IUPAC name of 3-[1-(2,2-dimethylcyclopentyl)tetrazol-5-yl]-4-methoxyaniline (CID 79870045) is 3-[1-(2,2-dimethylcyclopentyl)tetrazol-5-yl]-4-methoxyaniline.
What is the SMILES notation for 3-[1-(2,2-dimethylcyclopentyl)tetrazol-5-yl]-4-methoxyaniline?
The canonical SMILES for 3-[1-(2,2-dimethylcyclopentyl)tetrazol-5-yl]-4-methoxyaniline is COc1ccc(N)cc1-c1nnnn1C1CCCC1(C)C.
What is the InChIKey of 3-[1-(2,2-dimethylcyclopentyl)tetrazol-5-yl]-4-methoxyaniline?
The InChIKey is BEASBIJTEMORQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O/c1-15(2)8-4-5-13(15)20-14(17-18-19-20)11-9-10(16)6-7-12(11)21-3/h6-7,9,13H,4-5,8,16H2,1-3H3.
What are the key properties of 3-[1-(2,2-dimethylcyclopentyl)tetrazol-5-yl]-4-methoxyaniline?
3-[1-(2,2-dimethylcyclopentyl)tetrazol-5-yl]-4-methoxyaniline has a molecular weight of 287.37 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-dimethylcyclopentyl)tetrazol-5-yl]-4-methoxyaniline is sourced from PubChem (CID 79870045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).