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

C16H17ClN6 — CID 11186505

IUPACN-(2-chloro-6-methylphenyl)-3,12-dimethyl-1,3,5,7,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-8-amine
SMILESCc1cccc(Cl)c1NC1=NC2N=CN(C)C2n2c1cnc2C
InChIInChI=1S/C16H17ClN6/c1-9-5-4-6-11(17)13(9)20-14-12-7-18-10(2)23(12)16-15(21-14)19-8-22(16)3/h4-8,15-16H,1-3H3,(H,20,21)
InChIKeyMGNJVRUCYMNJIU-UHFFFAOYSA-N
MW328.81 g/mol
LogP2.82
Rot. Bonds1

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

N-(2-chloro-6-methylphenyl)-3,12-dimethyl-1,3,5,7,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-8-amine (PubChem CID 11186505) has the molecular formula C16H17ClN6 and a molecular weight of 328.81 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-3,12-dimethyl-1,3,5,7,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-8-amine.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-3,12-dimethyl-1,3,5,7,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-8-amine
PubChem CID11186505
Molecular FormulaC16H17ClN6
Molecular Weight328.81 g/mol
Exact Mass328.12
IUPAC NameN-(2-chloro-6-methylphenyl)-3,12-dimethyl-1,3,5,7,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-8-amine
SMILESCc1cccc(Cl)c1NC1=NC2N=CN(C)C2n2c1cnc2C
InChIInChI=1S/C16H17ClN6/c1-9-5-4-6-11(17)13(9)20-14-12-7-18-10(2)23(12)16-15(21-14)19-8-22(16)3/h4-8,15-16H,1-3H3,(H,20,21)
InChIKeyMGNJVRUCYMNJIU-UHFFFAOYSA-N
XLogP2.82
TPSA57.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.81
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2-chloro-6-methylphenyl)-3,12-dimethyl-1,3,5,7,11-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)-3,12-dimethyl-1,3,5,7,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-8-amine?
The IUPAC name of N-(2-chloro-6-methylphenyl)-3,12-dimethyl-1,3,5,7,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-8-amine (CID 11186505) is N-(2-chloro-6-methylphenyl)-3,12-dimethyl-1,3,5,7,11-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)-3,12-dimethyl-1,3,5,7,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-8-amine?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-3,12-dimethyl-1,3,5,7,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-8-amine is Cc1cccc(Cl)c1NC1=NC2N=CN(C)C2n2c1cnc2C.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-3,12-dimethyl-1,3,5,7,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-8-amine?
The InChIKey is MGNJVRUCYMNJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6/c1-9-5-4-6-11(17)13(9)20-14-12-7-18-10(2)23(12)16-15(21-14)19-8-22(16)3/h4-8,15-16H,1-3H3,(H,20,21).
What are the key properties of N-(2-chloro-6-methylphenyl)-3,12-dimethyl-1,3,5,7,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-8-amine?
N-(2-chloro-6-methylphenyl)-3,12-dimethyl-1,3,5,7,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-8-amine has a molecular weight of 328.81 g/mol, XLogP of 2.82, 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)-3,12-dimethyl-1,3,5,7,11-pentazatricyclo[7.3.0.02,6]dodeca-4,7,9,11-tetraen-8-amine is sourced from PubChem (CID 11186505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).