N-(2,4-dimethylphenyl)-11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C17H19N5 — CID 50800623

IUPACN-(2,4-dimethylphenyl)-11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCc1ccc(Nc2c3c(nc4nc(C)nn24)CCC3)c(C)c1
InChIInChI=1S/C17H19N5/c1-10-7-8-14(11(2)9-10)19-16-13-5-4-6-15(13)20-17-18-12(3)21-22(16)17/h7-9,19H,4-6H2,1-3H3
InChIKeyHJFHRCJLVKCWLL-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.28
Rot. Bonds2

About N-(2,4-dimethylphenyl)-11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

N-(2,4-dimethylphenyl)-11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 50800623) has the molecular formula C17H19N5 and a molecular weight of 293.37 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID50800623
Molecular FormulaC17H19N5
Molecular Weight293.37 g/mol
Exact Mass293.16
IUPAC NameN-(2,4-dimethylphenyl)-11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCc1ccc(Nc2c3c(nc4nc(C)nn24)CCC3)c(C)c1
InChIInChI=1S/C17H19N5/c1-10-7-8-14(11(2)9-10)19-16-13-5-4-6-15(13)20-17-18-12(3)21-22(16)17/h7-9,19H,4-6H2,1-3H3
InChIKeyHJFHRCJLVKCWLL-UHFFFAOYSA-N
XLogP3.28
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
CID 22579266
N-(2,5-dimethoxyphenyl)-11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 50800843
11-ethyl-N-(3-methylphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 50800598
N-[(4-fluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
CID 50800751
ethyl 3-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)amino]benzoate
CID 50800774
N-(4-ethylphenyl)-11-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 50801544
2-phenyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
CID 50800765
2-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
CID 50800618
11-(furan-2-yl)-N-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 50800649
N-(4-ethoxyphenyl)-2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
CID 50800609
N-(3-chloro-4-fluorophenyl)-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 50800760
N-(2,4-dimethylphenyl)-5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 23608669

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of N-(2,4-dimethylphenyl)-11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 50800623) is N-(2,4-dimethylphenyl)-11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for N-(2,4-dimethylphenyl)-11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for N-(2,4-dimethylphenyl)-11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is Cc1ccc(Nc2c3c(nc4nc(C)nn24)CCC3)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is HJFHRCJLVKCWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5/c1-10-7-8-14(11(2)9-10)19-16-13-5-4-6-15(13)20-17-18-12(3)21-22(16)17/h7-9,19H,4-6H2,1-3H3.
What are the key properties of N-(2,4-dimethylphenyl)-11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
N-(2,4-dimethylphenyl)-11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 293.37 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-11-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 50800623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).