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

C22H27N5 — CID 50812217

IUPAC2-methyl-N-[4-methyl-1-[1-(3-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline
SMILESCc1cccc(-n2nnnc2C2(Nc3ccccc3C)CCC(C)CC2)c1
InChIInChI=1S/C22H27N5/c1-16-11-13-22(14-12-16,23-20-10-5-4-8-18(20)3)21-24-25-26-27(21)19-9-6-7-17(2)15-19/h4-10,15-16,23H,11-14H2,1-3H3
InChIKeyPAALYFUSIOKMNT-UHFFFAOYSA-N
MW361.49 g/mol
LogP4.80
Rot. Bonds4

About 2-methyl-N-[4-methyl-1-[1-(3-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline

2-methyl-N-[4-methyl-1-[1-(3-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline (PubChem CID 50812217) has the molecular formula C22H27N5 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-methyl-N-[4-methyl-1-[1-(3-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline.

Molecular Properties

Compound Name2-methyl-N-[4-methyl-1-[1-(3-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline
PubChem CID50812217
Molecular FormulaC22H27N5
Molecular Weight361.49 g/mol
Exact Mass361.23
IUPAC Name2-methyl-N-[4-methyl-1-[1-(3-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline
SMILESCc1cccc(-n2nnnc2C2(Nc3ccccc3C)CCC(C)CC2)c1
InChIInChI=1S/C22H27N5/c1-16-11-13-22(14-12-16,23-20-10-5-4-8-18(20)3)21-24-25-26-27(21)19-9-6-7-17(2)15-19/h4-10,15-16,23H,11-14H2,1-3H3
InChIKeyPAALYFUSIOKMNT-UHFFFAOYSA-N
XLogP4.80
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-methyl-1-[1-(3-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline?
The IUPAC name of 2-methyl-N-[4-methyl-1-[1-(3-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline (CID 50812217) is 2-methyl-N-[4-methyl-1-[1-(3-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline.
What is the SMILES notation for 2-methyl-N-[4-methyl-1-[1-(3-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline?
The canonical SMILES for 2-methyl-N-[4-methyl-1-[1-(3-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline is Cc1cccc(-n2nnnc2C2(Nc3ccccc3C)CCC(C)CC2)c1.
What is the InChIKey of 2-methyl-N-[4-methyl-1-[1-(3-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline?
The InChIKey is PAALYFUSIOKMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5/c1-16-11-13-22(14-12-16,23-20-10-5-4-8-18(20)3)21-24-25-26-27(21)19-9-6-7-17(2)15-19/h4-10,15-16,23H,11-14H2,1-3H3.
What are the key properties of 2-methyl-N-[4-methyl-1-[1-(3-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline?
2-methyl-N-[4-methyl-1-[1-(3-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline has a molecular weight of 361.49 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-methyl-1-[1-(3-methylphenyl)tetrazol-5-yl]cyclohexyl]aniline is sourced from PubChem (CID 50812217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).