3-bromo-4-methyl-N-[4-methyl-1-[1-(4-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline

C22H26BrN5 — CID 3560575

IUPAC3-bromo-4-methyl-N-[4-methyl-1-[1-(4-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline
SMILESCc1ccc(-n2nnnc2C2(Nc3ccc(C)c(Br)c3)CCC(C)CC2)cc1
InChIInChI=1S/C22H26BrN5/c1-15-4-8-19(9-5-15)28-21(25-26-27-28)22(12-10-16(2)11-13-22)24-18-7-6-17(3)20(23)14-18/h4-9,14,16,24H,10-13H2,1-3H3
InChIKeyNDHWYBCJQFOILG-UHFFFAOYSA-N
MW440.39 g/mol
LogP5.56
Rot. Bonds4

About 3-bromo-4-methyl-N-[4-methyl-1-[1-(4-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline

3-bromo-4-methyl-N-[4-methyl-1-[1-(4-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline (PubChem CID 3560575) has the molecular formula C22H26BrN5 and a molecular weight of 440.39 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-[4-methyl-1-[1-(4-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline.

Molecular Properties

Compound Name3-bromo-4-methyl-N-[4-methyl-1-[1-(4-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline
PubChem CID3560575
Molecular FormulaC22H26BrN5
Molecular Weight440.39 g/mol
Exact Mass439.14
IUPAC Name3-bromo-4-methyl-N-[4-methyl-1-[1-(4-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline
SMILESCc1ccc(-n2nnnc2C2(Nc3ccc(C)c(Br)c3)CCC(C)CC2)cc1
InChIInChI=1S/C22H26BrN5/c1-15-4-8-19(9-5-15)28-21(25-26-27-28)22(12-10-16(2)11-13-22)24-18-7-6-17(3)20(23)14-18/h4-9,14,16,24H,10-13H2,1-3H3
InChIKeyNDHWYBCJQFOILG-UHFFFAOYSA-N
XLogP5.56
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.39
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-[4-methyl-1-[1-(4-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline?
The IUPAC name of 3-bromo-4-methyl-N-[4-methyl-1-[1-(4-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline (CID 3560575) is 3-bromo-4-methyl-N-[4-methyl-1-[1-(4-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline.
What is the SMILES notation for 3-bromo-4-methyl-N-[4-methyl-1-[1-(4-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline?
The canonical SMILES for 3-bromo-4-methyl-N-[4-methyl-1-[1-(4-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline is Cc1ccc(-n2nnnc2C2(Nc3ccc(C)c(Br)c3)CCC(C)CC2)cc1.
What is the InChIKey of 3-bromo-4-methyl-N-[4-methyl-1-[1-(4-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline?
The InChIKey is NDHWYBCJQFOILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN5/c1-15-4-8-19(9-5-15)28-21(25-26-27-28)22(12-10-16(2)11-13-22)24-18-7-6-17(3)20(23)14-18/h4-9,14,16,24H,10-13H2,1-3H3.
What are the key properties of 3-bromo-4-methyl-N-[4-methyl-1-[1-(4-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline?
3-bromo-4-methyl-N-[4-methyl-1-[1-(4-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline has a molecular weight of 440.39 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-[4-methyl-1-[1-(4-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline is sourced from PubChem (CID 3560575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).