2-methoxy-4-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline

C13H17N5O2 — CID 104784567

IUPAC2-methoxy-4-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline
SMILESCOc1cc(-c2nnnn2CC2CCOC2)ccc1N
InChIInChI=1S/C13H17N5O2/c1-19-12-6-10(2-3-11(12)14)13-15-16-17-18(13)7-9-4-5-20-8-9/h2-3,6,9H,4-5,7-8,14H2,1H3
InChIKeySDGZYNBLMUFYQP-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.97
Rot. Bonds4

About 2-methoxy-4-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline

2-methoxy-4-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline (PubChem CID 104784567) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-methoxy-4-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-methoxy-4-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline
PubChem CID104784567
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name2-methoxy-4-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline
SMILESCOc1cc(-c2nnnn2CC2CCOC2)ccc1N
InChIInChI=1S/C13H17N5O2/c1-19-12-6-10(2-3-11(12)14)13-15-16-17-18(13)7-9-4-5-20-8-9/h2-3,6,9H,4-5,7-8,14H2,1H3
InChIKeySDGZYNBLMUFYQP-UHFFFAOYSA-N
XLogP0.97
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxy-4-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline?
The IUPAC name of 2-methoxy-4-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline (CID 104784567) is 2-methoxy-4-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-methoxy-4-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-methoxy-4-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline is COc1cc(-c2nnnn2CC2CCOC2)ccc1N.
What is the InChIKey of 2-methoxy-4-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline?
The InChIKey is SDGZYNBLMUFYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-19-12-6-10(2-3-11(12)14)13-15-16-17-18(13)7-9-4-5-20-8-9/h2-3,6,9H,4-5,7-8,14H2,1H3.
What are the key properties of 2-methoxy-4-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline?
2-methoxy-4-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline has a molecular weight of 275.31 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 104784567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).