N-butan-2-yl-11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C20H24N4 — CID 4860216

IUPACN-butan-2-yl-11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCC(C)Nc1c2c(nc3c(-c4ccccc4)c(C)nn13)CCC2
InChIInChI=1S/C20H24N4/c1-4-13(2)21-19-16-11-8-12-17(16)22-20-18(14(3)23-24(19)20)15-9-6-5-7-10-15/h5-7,9-10,13,21H,4,8,11-12H2,1-3H3
InChIKeyWMAJCZDQNGXZKD-UHFFFAOYSA-N
MW320.44 g/mol
LogP4.40
Rot. Bonds4

About N-butan-2-yl-11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

N-butan-2-yl-11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 4860216) has the molecular formula C20H24N4 and a molecular weight of 320.44 g/mol. Its IUPAC name is N-butan-2-yl-11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound NameN-butan-2-yl-11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID4860216
Molecular FormulaC20H24N4
Molecular Weight320.44 g/mol
Exact Mass320.20
IUPAC NameN-butan-2-yl-11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCC(C)Nc1c2c(nc3c(-c4ccccc4)c(C)nn13)CCC2
InChIInChI=1S/C20H24N4/c1-4-13(2)21-19-16-11-8-12-17(16)22-20-18(14(3)23-24(19)20)15-9-6-5-7-10-15/h5-7,9-10,13,21H,4,8,11-12H2,1-3H3
InChIKeyWMAJCZDQNGXZKD-UHFFFAOYSA-N
XLogP4.40
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of N-butan-2-yl-11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 4860216) is N-butan-2-yl-11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for N-butan-2-yl-11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for N-butan-2-yl-11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is CCC(C)Nc1c2c(nc3c(-c4ccccc4)c(C)nn13)CCC2.
What is the InChIKey of N-butan-2-yl-11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is WMAJCZDQNGXZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4/c1-4-13(2)21-19-16-11-8-12-17(16)22-20-18(14(3)23-24(19)20)15-9-6-5-7-10-15/h5-7,9-10,13,21H,4,8,11-12H2,1-3H3.
What are the key properties of N-butan-2-yl-11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
N-butan-2-yl-11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 320.44 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 4860216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).