10-(4-chloro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride

C22H28Cl2N4 — CID 68707036

IUPAC10-(4-chloro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
SMILESCCC(CC)Nc1c2c(nc3c(-c4ccc(Cl)cc4C)c(C)nn13)CCC2.Cl
InChIInChI=1S/C22H27ClN4.ClH/c1-5-16(6-2)24-21-18-8-7-9-19(18)25-22-20(14(4)26-27(21)22)17-11-10-15(23)12-13(17)3;/h10-12,16,24H,5-9H2,1-4H3;1H
InChIKeyLWPJURXEIPEDDR-UHFFFAOYSA-N
MW419.40 g/mol
LogP6.18
Rot. Bonds5

About 10-(4-chloro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride

10-(4-chloro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride (PubChem CID 68707036) has the molecular formula C22H28Cl2N4 and a molecular weight of 419.40 g/mol. Its IUPAC name is 10-(4-chloro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride.

Molecular Properties

Compound Name10-(4-chloro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
PubChem CID68707036
Molecular FormulaC22H28Cl2N4
Molecular Weight419.40 g/mol
Exact Mass418.17
IUPAC Name10-(4-chloro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
SMILESCCC(CC)Nc1c2c(nc3c(-c4ccc(Cl)cc4C)c(C)nn13)CCC2.Cl
InChIInChI=1S/C22H27ClN4.ClH/c1-5-16(6-2)24-21-18-8-7-9-19(18)25-22-20(14(4)26-27(21)22)17-11-10-15(23)12-13(17)3;/h10-12,16,24H,5-9H2,1-4H3;1H
InChIKeyLWPJURXEIPEDDR-UHFFFAOYSA-N
XLogP6.18
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.40
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 10-(4-chloro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-chloro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?
The IUPAC name of 10-(4-chloro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride (CID 68707036) is 10-(4-chloro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride.
What is the SMILES notation for 10-(4-chloro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?
The canonical SMILES for 10-(4-chloro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride is CCC(CC)Nc1c2c(nc3c(-c4ccc(Cl)cc4C)c(C)nn13)CCC2.Cl.
What is the InChIKey of 10-(4-chloro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?
The InChIKey is LWPJURXEIPEDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4.ClH/c1-5-16(6-2)24-21-18-8-7-9-19(18)25-22-20(14(4)26-27(21)22)17-11-10-15(23)12-13(17)3;/h10-12,16,24H,5-9H2,1-4H3;1H.
What are the key properties of 10-(4-chloro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?
10-(4-chloro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride has a molecular weight of 419.40 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-chloro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride is sourced from PubChem (CID 68707036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).