N-(2-chloro-6-methylphenyl)-3,5,12-trimethyl-1,3,4,7,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-8-amine

C17H19ClN6 — CID 11439306

IUPACN-(2-chloro-6-methylphenyl)-3,5,12-trimethyl-1,3,4,7,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-8-amine
SMILESCC1=NN(C)C2C1N=C(Nc1c(C)cccc1Cl)c1cnc(C)n12
InChIInChI=1S/C17H19ClN6/c1-9-6-5-7-12(18)14(9)20-16-13-8-19-11(3)24(13)17-15(21-16)10(2)22-23(17)4/h5-8,15,17H,1-4H3,(H,20,21)
InChIKeyVVCCPVFLCHZEGL-UHFFFAOYSA-N
MW342.83 g/mol
LogP3.21
Rot. Bonds1

About N-(2-chloro-6-methylphenyl)-3,5,12-trimethyl-1,3,4,7,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-8-amine

N-(2-chloro-6-methylphenyl)-3,5,12-trimethyl-1,3,4,7,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-8-amine (PubChem CID 11439306) has the molecular formula C17H19ClN6 and a molecular weight of 342.83 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-3,5,12-trimethyl-1,3,4,7,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-8-amine.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-3,5,12-trimethyl-1,3,4,7,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-8-amine
PubChem CID11439306
Molecular FormulaC17H19ClN6
Molecular Weight342.83 g/mol
Exact Mass342.14
IUPAC NameN-(2-chloro-6-methylphenyl)-3,5,12-trimethyl-1,3,4,7,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-8-amine
SMILESCC1=NN(C)C2C1N=C(Nc1c(C)cccc1Cl)c1cnc(C)n12
InChIInChI=1S/C17H19ClN6/c1-9-6-5-7-12(18)14(9)20-16-13-8-19-11(3)24(13)17-15(21-16)10(2)22-23(17)4/h5-8,15,17H,1-4H3,(H,20,21)
InChIKeyVVCCPVFLCHZEGL-UHFFFAOYSA-N
XLogP3.21
TPSA57.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2-chloro-6-methylphenyl)-3,5,12-trimethyl-1,3,4,7,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-3,5,12-trimethyl-1,3,4,7,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-8-amine?
The IUPAC name of N-(2-chloro-6-methylphenyl)-3,5,12-trimethyl-1,3,4,7,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-8-amine (CID 11439306) is N-(2-chloro-6-methylphenyl)-3,5,12-trimethyl-1,3,4,7,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-8-amine.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-3,5,12-trimethyl-1,3,4,7,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-8-amine?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-3,5,12-trimethyl-1,3,4,7,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-8-amine is CC1=NN(C)C2C1N=C(Nc1c(C)cccc1Cl)c1cnc(C)n12.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-3,5,12-trimethyl-1,3,4,7,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-8-amine?
The InChIKey is VVCCPVFLCHZEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6/c1-9-6-5-7-12(18)14(9)20-16-13-8-19-11(3)24(13)17-15(21-16)10(2)22-23(17)4/h5-8,15,17H,1-4H3,(H,20,21).
What are the key properties of N-(2-chloro-6-methylphenyl)-3,5,12-trimethyl-1,3,4,7,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-8-amine?
N-(2-chloro-6-methylphenyl)-3,5,12-trimethyl-1,3,4,7,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-8-amine has a molecular weight of 342.83 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-3,5,12-trimethyl-1,3,4,7,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-8-amine is sourced from PubChem (CID 11439306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).