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

C16H23N5 — CID 63998779

IUPAC3-[1-(2,4-dimethylcyclohexyl)tetrazol-5-yl]-4-methylaniline
SMILESCc1ccc(N)cc1-c1nnnn1C1CCC(C)CC1C
InChIInChI=1S/C16H23N5/c1-10-4-7-15(12(3)8-10)21-16(18-19-20-21)14-9-13(17)6-5-11(14)2/h5-6,9-10,12,15H,4,7-8,17H2,1-3H3
InChIKeyHVQWDSGJTXYSKF-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.23
Rot. Bonds2

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

3-[1-(2,4-dimethylcyclohexyl)tetrazol-5-yl]-4-methylaniline (PubChem CID 63998779) has the molecular formula C16H23N5 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-[1-(2,4-dimethylcyclohexyl)tetrazol-5-yl]-4-methylaniline.

Molecular Properties

Compound Name3-[1-(2,4-dimethylcyclohexyl)tetrazol-5-yl]-4-methylaniline
PubChem CID63998779
Molecular FormulaC16H23N5
Molecular Weight285.39 g/mol
Exact Mass285.20
IUPAC Name3-[1-(2,4-dimethylcyclohexyl)tetrazol-5-yl]-4-methylaniline
SMILESCc1ccc(N)cc1-c1nnnn1C1CCC(C)CC1C
InChIInChI=1S/C16H23N5/c1-10-4-7-15(12(3)8-10)21-16(18-19-20-21)14-9-13(17)6-5-11(14)2/h5-6,9-10,12,15H,4,7-8,17H2,1-3H3
InChIKeyHVQWDSGJTXYSKF-UHFFFAOYSA-N
XLogP3.23
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.23
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-(2,4-dimethylcyclohexyl)tetrazol-5-yl]-4-methylaniline?
The IUPAC name of 3-[1-(2,4-dimethylcyclohexyl)tetrazol-5-yl]-4-methylaniline (CID 63998779) is 3-[1-(2,4-dimethylcyclohexyl)tetrazol-5-yl]-4-methylaniline.
What is the SMILES notation for 3-[1-(2,4-dimethylcyclohexyl)tetrazol-5-yl]-4-methylaniline?
The canonical SMILES for 3-[1-(2,4-dimethylcyclohexyl)tetrazol-5-yl]-4-methylaniline is Cc1ccc(N)cc1-c1nnnn1C1CCC(C)CC1C.
What is the InChIKey of 3-[1-(2,4-dimethylcyclohexyl)tetrazol-5-yl]-4-methylaniline?
The InChIKey is HVQWDSGJTXYSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5/c1-10-4-7-15(12(3)8-10)21-16(18-19-20-21)14-9-13(17)6-5-11(14)2/h5-6,9-10,12,15H,4,7-8,17H2,1-3H3.
What are the key properties of 3-[1-(2,4-dimethylcyclohexyl)tetrazol-5-yl]-4-methylaniline?
3-[1-(2,4-dimethylcyclohexyl)tetrazol-5-yl]-4-methylaniline has a molecular weight of 285.39 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dimethylcyclohexyl)tetrazol-5-yl]-4-methylaniline is sourced from PubChem (CID 63998779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).