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

C13H17N5O — CID 63361626

IUPAC2-methyl-3-[1-(oxan-3-yl)tetrazol-5-yl]aniline
SMILESCc1c(N)cccc1-c1nnnn1C1CCCOC1
InChIInChI=1S/C13H17N5O/c1-9-11(5-2-6-12(9)14)13-15-16-17-18(13)10-4-3-7-19-8-10/h2,5-6,10H,3-4,7-8,14H2,1H3
InChIKeyQFJMUWYJMHORDN-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.58
Rot. Bonds2

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

2-methyl-3-[1-(oxan-3-yl)tetrazol-5-yl]aniline (PubChem CID 63361626) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-methyl-3-[1-(oxan-3-yl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-methyl-3-[1-(oxan-3-yl)tetrazol-5-yl]aniline
PubChem CID63361626
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name2-methyl-3-[1-(oxan-3-yl)tetrazol-5-yl]aniline
SMILESCc1c(N)cccc1-c1nnnn1C1CCCOC1
InChIInChI=1S/C13H17N5O/c1-9-11(5-2-6-12(9)14)13-15-16-17-18(13)10-4-3-7-19-8-10/h2,5-6,10H,3-4,7-8,14H2,1H3
InChIKeyQFJMUWYJMHORDN-UHFFFAOYSA-N
XLogP1.58
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.58
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-methyl-3-[1-(oxan-3-yl)tetrazol-5-yl]aniline?
The IUPAC name of 2-methyl-3-[1-(oxan-3-yl)tetrazol-5-yl]aniline (CID 63361626) is 2-methyl-3-[1-(oxan-3-yl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-methyl-3-[1-(oxan-3-yl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-methyl-3-[1-(oxan-3-yl)tetrazol-5-yl]aniline is Cc1c(N)cccc1-c1nnnn1C1CCCOC1.
What is the InChIKey of 2-methyl-3-[1-(oxan-3-yl)tetrazol-5-yl]aniline?
The InChIKey is QFJMUWYJMHORDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-9-11(5-2-6-12(9)14)13-15-16-17-18(13)10-4-3-7-19-8-10/h2,5-6,10H,3-4,7-8,14H2,1H3.
What are the key properties of 2-methyl-3-[1-(oxan-3-yl)tetrazol-5-yl]aniline?
2-methyl-3-[1-(oxan-3-yl)tetrazol-5-yl]aniline has a molecular weight of 259.31 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[1-(oxan-3-yl)tetrazol-5-yl]aniline is sourced from PubChem (CID 63361626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).