3-[1-(4-ethylcyclohexyl)tetrazol-5-yl]-2-methylaniline

C16H23N5 — CID 61470054

IUPAC3-[1-(4-ethylcyclohexyl)tetrazol-5-yl]-2-methylaniline
SMILESCCC1CCC(n2nnnc2-c2cccc(N)c2C)CC1
InChIInChI=1S/C16H23N5/c1-3-12-7-9-13(10-8-12)21-16(18-19-20-21)14-5-4-6-15(17)11(14)2/h4-6,12-13H,3,7-10,17H2,1-2H3
InChIKeyGINOSTBNPOVUNJ-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.37
Rot. Bonds3

About 3-[1-(4-ethylcyclohexyl)tetrazol-5-yl]-2-methylaniline

3-[1-(4-ethylcyclohexyl)tetrazol-5-yl]-2-methylaniline (PubChem CID 61470054) has the molecular formula C16H23N5 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-[1-(4-ethylcyclohexyl)tetrazol-5-yl]-2-methylaniline.

Molecular Properties

Compound Name3-[1-(4-ethylcyclohexyl)tetrazol-5-yl]-2-methylaniline
PubChem CID61470054
Molecular FormulaC16H23N5
Molecular Weight285.39 g/mol
Exact Mass285.20
IUPAC Name3-[1-(4-ethylcyclohexyl)tetrazol-5-yl]-2-methylaniline
SMILESCCC1CCC(n2nnnc2-c2cccc(N)c2C)CC1
InChIInChI=1S/C16H23N5/c1-3-12-7-9-13(10-8-12)21-16(18-19-20-21)14-5-4-6-15(17)11(14)2/h4-6,12-13H,3,7-10,17H2,1-2H3
InChIKeyGINOSTBNPOVUNJ-UHFFFAOYSA-N
XLogP3.37
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.37
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-(4-ethylcyclohexyl)tetrazol-5-yl]-2-methylaniline?
The IUPAC name of 3-[1-(4-ethylcyclohexyl)tetrazol-5-yl]-2-methylaniline (CID 61470054) is 3-[1-(4-ethylcyclohexyl)tetrazol-5-yl]-2-methylaniline.
What is the SMILES notation for 3-[1-(4-ethylcyclohexyl)tetrazol-5-yl]-2-methylaniline?
The canonical SMILES for 3-[1-(4-ethylcyclohexyl)tetrazol-5-yl]-2-methylaniline is CCC1CCC(n2nnnc2-c2cccc(N)c2C)CC1.
What is the InChIKey of 3-[1-(4-ethylcyclohexyl)tetrazol-5-yl]-2-methylaniline?
The InChIKey is GINOSTBNPOVUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5/c1-3-12-7-9-13(10-8-12)21-16(18-19-20-21)14-5-4-6-15(17)11(14)2/h4-6,12-13H,3,7-10,17H2,1-2H3.
What are the key properties of 3-[1-(4-ethylcyclohexyl)tetrazol-5-yl]-2-methylaniline?
3-[1-(4-ethylcyclohexyl)tetrazol-5-yl]-2-methylaniline has a molecular weight of 285.39 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethylcyclohexyl)tetrazol-5-yl]-2-methylaniline is sourced from PubChem (CID 61470054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).