1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-(2-methylbut-3-yn-2-yl)cyclohexan-1-amine

C20H27N5 — CID 3912904

IUPAC1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-(2-methylbut-3-yn-2-yl)cyclohexan-1-amine
SMILESC#CC(C)(C)NC1(c2nnnn2-c2c(C)cccc2C)CCCCC1
InChIInChI=1S/C20H27N5/c1-6-19(4,5)22-20(13-8-7-9-14-20)18-21-23-24-25(18)17-15(2)11-10-12-16(17)3/h1,10-12,22H,7-9,13-14H2,2-5H3
InChIKeyRNYWAPRNYDHDTG-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.44
Rot. Bonds4

About 1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-(2-methylbut-3-yn-2-yl)cyclohexan-1-amine

1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-(2-methylbut-3-yn-2-yl)cyclohexan-1-amine (PubChem CID 3912904) has the molecular formula C20H27N5 and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-(2-methylbut-3-yn-2-yl)cyclohexan-1-amine.

Molecular Properties

Compound Name1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-(2-methylbut-3-yn-2-yl)cyclohexan-1-amine
PubChem CID3912904
Molecular FormulaC20H27N5
Molecular Weight337.47 g/mol
Exact Mass337.23
IUPAC Name1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-(2-methylbut-3-yn-2-yl)cyclohexan-1-amine
SMILESC#CC(C)(C)NC1(c2nnnn2-c2c(C)cccc2C)CCCCC1
InChIInChI=1S/C20H27N5/c1-6-19(4,5)22-20(13-8-7-9-14-20)18-21-23-24-25(18)17-15(2)11-10-12-16(17)3/h1,10-12,22H,7-9,13-14H2,2-5H3
InChIKeyRNYWAPRNYDHDTG-UHFFFAOYSA-N
XLogP3.44
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-(2-methylbut-3-yn-2-yl)cyclohexan-1-amine?
The IUPAC name of 1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-(2-methylbut-3-yn-2-yl)cyclohexan-1-amine (CID 3912904) is 1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-(2-methylbut-3-yn-2-yl)cyclohexan-1-amine.
What is the SMILES notation for 1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-(2-methylbut-3-yn-2-yl)cyclohexan-1-amine?
The canonical SMILES for 1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-(2-methylbut-3-yn-2-yl)cyclohexan-1-amine is C#CC(C)(C)NC1(c2nnnn2-c2c(C)cccc2C)CCCCC1.
What is the InChIKey of 1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-(2-methylbut-3-yn-2-yl)cyclohexan-1-amine?
The InChIKey is RNYWAPRNYDHDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5/c1-6-19(4,5)22-20(13-8-7-9-14-20)18-21-23-24-25(18)17-15(2)11-10-12-16(17)3/h1,10-12,22H,7-9,13-14H2,2-5H3.
What are the key properties of 1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-(2-methylbut-3-yn-2-yl)cyclohexan-1-amine?
1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-(2-methylbut-3-yn-2-yl)cyclohexan-1-amine has a molecular weight of 337.47 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-(2-methylbut-3-yn-2-yl)cyclohexan-1-amine is sourced from PubChem (CID 3912904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).