4-bromo-N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]aniline

C21H24BrN5 — CID 2829520

IUPAC4-bromo-N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]aniline
SMILESCc1cccc(C)c1-n1nnnc1C1(Nc2ccc(Br)cc2)CCCCC1
InChIInChI=1S/C21H24BrN5/c1-15-7-6-8-16(2)19(15)27-20(24-25-26-27)21(13-4-3-5-14-21)23-18-11-9-17(22)10-12-18/h6-12,23H,3-5,13-14H2,1-2H3
InChIKeyJJZFUTMHJRAEAG-UHFFFAOYSA-N
MW426.36 g/mol
LogP5.31
Rot. Bonds4

About 4-bromo-N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]aniline

4-bromo-N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]aniline (PubChem CID 2829520) has the molecular formula C21H24BrN5 and a molecular weight of 426.36 g/mol. Its IUPAC name is 4-bromo-N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]aniline
PubChem CID2829520
Molecular FormulaC21H24BrN5
Molecular Weight426.36 g/mol
Exact Mass425.12
IUPAC Name4-bromo-N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]aniline
SMILESCc1cccc(C)c1-n1nnnc1C1(Nc2ccc(Br)cc2)CCCCC1
InChIInChI=1S/C21H24BrN5/c1-15-7-6-8-16(2)19(15)27-20(24-25-26-27)21(13-4-3-5-14-21)23-18-11-9-17(22)10-12-18/h6-12,23H,3-5,13-14H2,1-2H3
InChIKeyJJZFUTMHJRAEAG-UHFFFAOYSA-N
XLogP5.31
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.36
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 3311481
N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclopentyl]-3-methoxyaniline
CID 605453
N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclopentyl]-3-(trifluoromethyl)aniline
CID 50812642
3-[[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]amino]benzoate
CID 8022850
N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylcyclohexyl]-3-methylaniline
CID 30314832
4-methyl-N-[1-[1-(4-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline
CID 40530101
3-methyl-N-[1-[1-(2-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline
CID 30312170
1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-(2-methylbut-3-yn-2-yl)cyclohexan-1-amine
CID 3912904
N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclopentyl]-2,2,2-trifluoroacetamide
CID 171981918
N-[1-(1-phenyltetrazol-5-yl)cyclohexyl]aniline
CID 30312066
1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N,N-dimethylcyclohexan-1-amine
CID 5024736
3-methyl-N-[1-(1-phenyltetrazol-5-yl)cyclohexyl]aniline
CID 30312166

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]aniline?
The IUPAC name of 4-bromo-N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]aniline (CID 2829520) is 4-bromo-N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]aniline.
What is the SMILES notation for 4-bromo-N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]aniline?
The canonical SMILES for 4-bromo-N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]aniline is Cc1cccc(C)c1-n1nnnc1C1(Nc2ccc(Br)cc2)CCCCC1.
What is the InChIKey of 4-bromo-N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]aniline?
The InChIKey is JJZFUTMHJRAEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5/c1-15-7-6-8-16(2)19(15)27-20(24-25-26-27)21(13-4-3-5-14-21)23-18-11-9-17(22)10-12-18/h6-12,23H,3-5,13-14H2,1-2H3.
What are the key properties of 4-bromo-N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]aniline?
4-bromo-N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]aniline has a molecular weight of 426.36 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]cyclohexyl]aniline is sourced from PubChem (CID 2829520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).