2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-3-ethoxyaniline

C15H23N5O — CID 81397181

IUPAC2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-3-ethoxyaniline
SMILESCCOc1cccc(N)c1-c1nnnn1CC(C)C(C)C
InChIInChI=1S/C15H23N5O/c1-5-21-13-8-6-7-12(16)14(13)15-17-18-19-20(15)9-11(4)10(2)3/h6-8,10-11H,5,9,16H2,1-4H3
InChIKeyAZPXQMHYQXQIOE-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.61
Rot. Bonds6

About 2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-3-ethoxyaniline

2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-3-ethoxyaniline (PubChem CID 81397181) has the molecular formula C15H23N5O and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-3-ethoxyaniline.

Molecular Properties

Compound Name2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-3-ethoxyaniline
PubChem CID81397181
Molecular FormulaC15H23N5O
Molecular Weight289.38 g/mol
Exact Mass289.19
IUPAC Name2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-3-ethoxyaniline
SMILESCCOc1cccc(N)c1-c1nnnn1CC(C)C(C)C
InChIInChI=1S/C15H23N5O/c1-5-21-13-8-6-7-12(16)14(13)15-17-18-19-20(15)9-11(4)10(2)3/h6-8,10-11H,5,9,16H2,1-4H3
InChIKeyAZPXQMHYQXQIOE-UHFFFAOYSA-N
XLogP2.61
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.61
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 2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-3-ethoxyaniline?
The IUPAC name of 2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-3-ethoxyaniline (CID 81397181) is 2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-3-ethoxyaniline.
What is the SMILES notation for 2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-3-ethoxyaniline?
The canonical SMILES for 2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-3-ethoxyaniline is CCOc1cccc(N)c1-c1nnnn1CC(C)C(C)C.
What is the InChIKey of 2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-3-ethoxyaniline?
The InChIKey is AZPXQMHYQXQIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O/c1-5-21-13-8-6-7-12(16)14(13)15-17-18-19-20(15)9-11(4)10(2)3/h6-8,10-11H,5,9,16H2,1-4H3.
What are the key properties of 2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-3-ethoxyaniline?
2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-3-ethoxyaniline has a molecular weight of 289.38 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-3-ethoxyaniline is sourced from PubChem (CID 81397181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).