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

C15H20ClN5 — CID 82779853

IUPAC2-chloro-4-[1-(2,4-dimethylcyclohexyl)tetrazol-5-yl]aniline
SMILESCC1CCC(n2nnnc2-c2ccc(N)c(Cl)c2)C(C)C1
InChIInChI=1S/C15H20ClN5/c1-9-3-6-14(10(2)7-9)21-15(18-19-20-21)11-4-5-13(17)12(16)8-11/h4-5,8-10,14H,3,6-7,17H2,1-2H3
InChIKeyMXVJXGALMFOFOM-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.57
Rot. Bonds2

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

2-chloro-4-[1-(2,4-dimethylcyclohexyl)tetrazol-5-yl]aniline (PubChem CID 82779853) has the molecular formula C15H20ClN5 and a molecular weight of 305.81 g/mol. Its IUPAC name is 2-chloro-4-[1-(2,4-dimethylcyclohexyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-chloro-4-[1-(2,4-dimethylcyclohexyl)tetrazol-5-yl]aniline
PubChem CID82779853
Molecular FormulaC15H20ClN5
Molecular Weight305.81 g/mol
Exact Mass305.14
IUPAC Name2-chloro-4-[1-(2,4-dimethylcyclohexyl)tetrazol-5-yl]aniline
SMILESCC1CCC(n2nnnc2-c2ccc(N)c(Cl)c2)C(C)C1
InChIInChI=1S/C15H20ClN5/c1-9-3-6-14(10(2)7-9)21-15(18-19-20-21)11-4-5-13(17)12(16)8-11/h4-5,8-10,14H,3,6-7,17H2,1-2H3
InChIKeyMXVJXGALMFOFOM-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
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 2-chloro-4-[1-(2,4-dimethylcyclohexyl)tetrazol-5-yl]aniline?
The IUPAC name of 2-chloro-4-[1-(2,4-dimethylcyclohexyl)tetrazol-5-yl]aniline (CID 82779853) is 2-chloro-4-[1-(2,4-dimethylcyclohexyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-chloro-4-[1-(2,4-dimethylcyclohexyl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-chloro-4-[1-(2,4-dimethylcyclohexyl)tetrazol-5-yl]aniline is CC1CCC(n2nnnc2-c2ccc(N)c(Cl)c2)C(C)C1.
What is the InChIKey of 2-chloro-4-[1-(2,4-dimethylcyclohexyl)tetrazol-5-yl]aniline?
The InChIKey is MXVJXGALMFOFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5/c1-9-3-6-14(10(2)7-9)21-15(18-19-20-21)11-4-5-13(17)12(16)8-11/h4-5,8-10,14H,3,6-7,17H2,1-2H3.
What are the key properties of 2-chloro-4-[1-(2,4-dimethylcyclohexyl)tetrazol-5-yl]aniline?
2-chloro-4-[1-(2,4-dimethylcyclohexyl)tetrazol-5-yl]aniline has a molecular weight of 305.81 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-(2,4-dimethylcyclohexyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 82779853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).