3-methyl-5-[1-(2-propan-2-yloxyethyl)tetrazol-5-yl]aniline

C13H19N5O — CID 104765155

IUPAC3-methyl-5-[1-(2-propan-2-yloxyethyl)tetrazol-5-yl]aniline
SMILESCc1cc(N)cc(-c2nnnn2CCOC(C)C)c1
InChIInChI=1S/C13H19N5O/c1-9(2)19-5-4-18-13(15-16-17-18)11-6-10(3)7-12(14)8-11/h6-9H,4-5,14H2,1-3H3
InChIKeyRWXOWSDYSBOVRM-UHFFFAOYSA-N
MW261.33 g/mol
LogP1.66
Rot. Bonds5

About 3-methyl-5-[1-(2-propan-2-yloxyethyl)tetrazol-5-yl]aniline

3-methyl-5-[1-(2-propan-2-yloxyethyl)tetrazol-5-yl]aniline (PubChem CID 104765155) has the molecular formula C13H19N5O and a molecular weight of 261.33 g/mol. Its IUPAC name is 3-methyl-5-[1-(2-propan-2-yloxyethyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-methyl-5-[1-(2-propan-2-yloxyethyl)tetrazol-5-yl]aniline
PubChem CID104765155
Molecular FormulaC13H19N5O
Molecular Weight261.33 g/mol
Exact Mass261.16
IUPAC Name3-methyl-5-[1-(2-propan-2-yloxyethyl)tetrazol-5-yl]aniline
SMILESCc1cc(N)cc(-c2nnnn2CCOC(C)C)c1
InChIInChI=1S/C13H19N5O/c1-9(2)19-5-4-18-13(15-16-17-18)11-6-10(3)7-12(14)8-11/h6-9H,4-5,14H2,1-3H3
InChIKeyRWXOWSDYSBOVRM-UHFFFAOYSA-N
XLogP1.66
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 51.66
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-methyl-5-[1-(2-propan-2-yloxyethyl)tetrazol-5-yl]aniline?
The IUPAC name of 3-methyl-5-[1-(2-propan-2-yloxyethyl)tetrazol-5-yl]aniline (CID 104765155) is 3-methyl-5-[1-(2-propan-2-yloxyethyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-methyl-5-[1-(2-propan-2-yloxyethyl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-methyl-5-[1-(2-propan-2-yloxyethyl)tetrazol-5-yl]aniline is Cc1cc(N)cc(-c2nnnn2CCOC(C)C)c1.
What is the InChIKey of 3-methyl-5-[1-(2-propan-2-yloxyethyl)tetrazol-5-yl]aniline?
The InChIKey is RWXOWSDYSBOVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O/c1-9(2)19-5-4-18-13(15-16-17-18)11-6-10(3)7-12(14)8-11/h6-9H,4-5,14H2,1-3H3.
What are the key properties of 3-methyl-5-[1-(2-propan-2-yloxyethyl)tetrazol-5-yl]aniline?
3-methyl-5-[1-(2-propan-2-yloxyethyl)tetrazol-5-yl]aniline has a molecular weight of 261.33 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[1-(2-propan-2-yloxyethyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 104765155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).