3-[1-(cyclobutylmethyl)tetrazol-5-yl]-2-methylaniline

C13H17N5 — CID 61353230

IUPAC3-[1-(cyclobutylmethyl)tetrazol-5-yl]-2-methylaniline
SMILESCc1c(N)cccc1-c1nnnn1CC1CCC1
InChIInChI=1S/C13H17N5/c1-9-11(6-3-7-12(9)14)13-15-16-17-18(13)8-10-4-2-5-10/h3,6-7,10H,2,4-5,8,14H2,1H3
InChIKeyFOVVBFRZHFJTLK-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.03
Rot. Bonds3

About 3-[1-(cyclobutylmethyl)tetrazol-5-yl]-2-methylaniline

3-[1-(cyclobutylmethyl)tetrazol-5-yl]-2-methylaniline (PubChem CID 61353230) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-[1-(cyclobutylmethyl)tetrazol-5-yl]-2-methylaniline.

Molecular Properties

Compound Name3-[1-(cyclobutylmethyl)tetrazol-5-yl]-2-methylaniline
PubChem CID61353230
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC Name3-[1-(cyclobutylmethyl)tetrazol-5-yl]-2-methylaniline
SMILESCc1c(N)cccc1-c1nnnn1CC1CCC1
InChIInChI=1S/C13H17N5/c1-9-11(6-3-7-12(9)14)13-15-16-17-18(13)8-10-4-2-5-10/h3,6-7,10H,2,4-5,8,14H2,1H3
InChIKeyFOVVBFRZHFJTLK-UHFFFAOYSA-N
XLogP2.03
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(cyclobutylmethyl)tetrazol-5-yl]-2-methylaniline?
The IUPAC name of 3-[1-(cyclobutylmethyl)tetrazol-5-yl]-2-methylaniline (CID 61353230) is 3-[1-(cyclobutylmethyl)tetrazol-5-yl]-2-methylaniline.
What is the SMILES notation for 3-[1-(cyclobutylmethyl)tetrazol-5-yl]-2-methylaniline?
The canonical SMILES for 3-[1-(cyclobutylmethyl)tetrazol-5-yl]-2-methylaniline is Cc1c(N)cccc1-c1nnnn1CC1CCC1.
What is the InChIKey of 3-[1-(cyclobutylmethyl)tetrazol-5-yl]-2-methylaniline?
The InChIKey is FOVVBFRZHFJTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5/c1-9-11(6-3-7-12(9)14)13-15-16-17-18(13)8-10-4-2-5-10/h3,6-7,10H,2,4-5,8,14H2,1H3.
What are the key properties of 3-[1-(cyclobutylmethyl)tetrazol-5-yl]-2-methylaniline?
3-[1-(cyclobutylmethyl)tetrazol-5-yl]-2-methylaniline has a molecular weight of 243.31 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclobutylmethyl)tetrazol-5-yl]-2-methylaniline is sourced from PubChem (CID 61353230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).