4-chloro-3-[1-(2,2-dimethylcyclohexyl)tetrazol-5-yl]aniline

C15H20ClN5 — CID 79871241

IUPAC4-chloro-3-[1-(2,2-dimethylcyclohexyl)tetrazol-5-yl]aniline
SMILESCC1(C)CCCCC1n1nnnc1-c1cc(N)ccc1Cl
InChIInChI=1S/C15H20ClN5/c1-15(2)8-4-3-5-13(15)21-14(18-19-20-21)11-9-10(17)6-7-12(11)16/h6-7,9,13H,3-5,8,17H2,1-2H3
InChIKeyRFGLLEJSAHANLH-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.72
Rot. Bonds2

About 4-chloro-3-[1-(2,2-dimethylcyclohexyl)tetrazol-5-yl]aniline

4-chloro-3-[1-(2,2-dimethylcyclohexyl)tetrazol-5-yl]aniline (PubChem CID 79871241) has the molecular formula C15H20ClN5 and a molecular weight of 305.81 g/mol. Its IUPAC name is 4-chloro-3-[1-(2,2-dimethylcyclohexyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name4-chloro-3-[1-(2,2-dimethylcyclohexyl)tetrazol-5-yl]aniline
PubChem CID79871241
Molecular FormulaC15H20ClN5
Molecular Weight305.81 g/mol
Exact Mass305.14
IUPAC Name4-chloro-3-[1-(2,2-dimethylcyclohexyl)tetrazol-5-yl]aniline
SMILESCC1(C)CCCCC1n1nnnc1-c1cc(N)ccc1Cl
InChIInChI=1S/C15H20ClN5/c1-15(2)8-4-3-5-13(15)21-14(18-19-20-21)11-9-10(17)6-7-12(11)16/h6-7,9,13H,3-5,8,17H2,1-2H3
InChIKeyRFGLLEJSAHANLH-UHFFFAOYSA-N
XLogP3.72
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.72
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 4-chloro-3-[1-(2,2-dimethylcyclohexyl)tetrazol-5-yl]aniline?
The IUPAC name of 4-chloro-3-[1-(2,2-dimethylcyclohexyl)tetrazol-5-yl]aniline (CID 79871241) is 4-chloro-3-[1-(2,2-dimethylcyclohexyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 4-chloro-3-[1-(2,2-dimethylcyclohexyl)tetrazol-5-yl]aniline?
The canonical SMILES for 4-chloro-3-[1-(2,2-dimethylcyclohexyl)tetrazol-5-yl]aniline is CC1(C)CCCCC1n1nnnc1-c1cc(N)ccc1Cl.
What is the InChIKey of 4-chloro-3-[1-(2,2-dimethylcyclohexyl)tetrazol-5-yl]aniline?
The InChIKey is RFGLLEJSAHANLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5/c1-15(2)8-4-3-5-13(15)21-14(18-19-20-21)11-9-10(17)6-7-12(11)16/h6-7,9,13H,3-5,8,17H2,1-2H3.
What are the key properties of 4-chloro-3-[1-(2,2-dimethylcyclohexyl)tetrazol-5-yl]aniline?
4-chloro-3-[1-(2,2-dimethylcyclohexyl)tetrazol-5-yl]aniline has a molecular weight of 305.81 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[1-(2,2-dimethylcyclohexyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 79871241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).