N-benzyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-amine

C21H18N2 — CID 12792400

IUPACN-benzyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-amine
SMILESC1=Cc2ccncc2C(NCc2ccccc2)c2ccccc21
InChIInChI=1S/C21H18N2/c1-2-6-16(7-3-1)14-23-21-19-9-5-4-8-17(19)10-11-18-12-13-22-15-20(18)21/h1-13,15,21,23H,14H2
InChIKeySJIFXFKLLBOGMV-UHFFFAOYSA-N
MW298.39 g/mol
LogP4.44
Rot. Bonds3

About N-benzyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-amine

N-benzyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-amine (PubChem CID 12792400) has the molecular formula C21H18N2 and a molecular weight of 298.39 g/mol. Its IUPAC name is N-benzyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-amine.

Molecular Properties

Compound NameN-benzyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-amine
PubChem CID12792400
Molecular FormulaC21H18N2
Molecular Weight298.39 g/mol
Exact Mass298.15
IUPAC NameN-benzyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-amine
SMILESC1=Cc2ccncc2C(NCc2ccccc2)c2ccccc21
InChIInChI=1S/C21H18N2/c1-2-6-16(7-3-1)14-23-21-19-9-5-4-8-17(19)10-11-18-12-13-22-15-20(18)21/h1-13,15,21,23H,14H2
InChIKeySJIFXFKLLBOGMV-UHFFFAOYSA-N
XLogP4.44
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-amine?
The IUPAC name of N-benzyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-amine (CID 12792400) is N-benzyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-amine.
What is the SMILES notation for N-benzyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-amine?
The canonical SMILES for N-benzyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-amine is C1=Cc2ccncc2C(NCc2ccccc2)c2ccccc21.
What is the InChIKey of N-benzyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-amine?
The InChIKey is SJIFXFKLLBOGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2/c1-2-6-16(7-3-1)14-23-21-19-9-5-4-8-17(19)10-11-18-12-13-22-15-20(18)21/h1-13,15,21,23H,14H2.
What are the key properties of N-benzyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-amine?
N-benzyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-amine has a molecular weight of 298.39 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-amine is sourced from PubChem (CID 12792400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).