5-benzyl-N-ethyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine

C19H21N5 — CID 118159588

IUPAC5-benzyl-N-ethyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine
SMILESCCNc1cc2c(cc(C)n2Cc2ccccc2)n2c(C)nnc12
InChIInChI=1S/C19H21N5/c1-4-20-16-11-17-18(24-14(3)21-22-19(16)24)10-13(2)23(17)12-15-8-6-5-7-9-15/h5-11,20H,4,12H2,1-3H3
InChIKeyPRIUQKUURUZTDK-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.78
Rot. Bonds4

About 5-benzyl-N-ethyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine

5-benzyl-N-ethyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine (PubChem CID 118159588) has the molecular formula C19H21N5 and a molecular weight of 319.41 g/mol. Its IUPAC name is 5-benzyl-N-ethyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine.

Molecular Properties

Compound Name5-benzyl-N-ethyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine
PubChem CID118159588
Molecular FormulaC19H21N5
Molecular Weight319.41 g/mol
Exact Mass319.18
IUPAC Name5-benzyl-N-ethyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine
SMILESCCNc1cc2c(cc(C)n2Cc2ccccc2)n2c(C)nnc12
InChIInChI=1S/C19H21N5/c1-4-20-16-11-17-18(24-14(3)21-22-19(16)24)10-13(2)23(17)12-15-8-6-5-7-9-15/h5-11,20H,4,12H2,1-3H3
InChIKeyPRIUQKUURUZTDK-UHFFFAOYSA-N
XLogP3.78
TPSA47.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-benzyl-N-ethyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-ethyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine?
The IUPAC name of 5-benzyl-N-ethyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine (CID 118159588) is 5-benzyl-N-ethyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine.
What is the SMILES notation for 5-benzyl-N-ethyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine?
The canonical SMILES for 5-benzyl-N-ethyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine is CCNc1cc2c(cc(C)n2Cc2ccccc2)n2c(C)nnc12.
What is the InChIKey of 5-benzyl-N-ethyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine?
The InChIKey is PRIUQKUURUZTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5/c1-4-20-16-11-17-18(24-14(3)21-22-19(16)24)10-13(2)23(17)12-15-8-6-5-7-9-15/h5-11,20H,4,12H2,1-3H3.
What are the key properties of 5-benzyl-N-ethyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine?
5-benzyl-N-ethyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine has a molecular weight of 319.41 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-ethyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine is sourced from PubChem (CID 118159588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).