N-[[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]phenyl]methyl]ethanamine

C20H25N5 — CID 131967005

IUPACN-[[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(CN2C(C)=CC3C2C=Cc2nnc(C)n23)c1
InChIInChI=1S/C20H25N5/c1-4-21-12-16-6-5-7-17(11-16)13-24-14(2)10-19-18(24)8-9-20-23-22-15(3)25(19)20/h5-11,18-19,21H,4,12-13H2,1-3H3
InChIKeyGKWLOEUGNUWETA-UHFFFAOYSA-N
MW335.46 g/mol
LogP3.05
Rot. Bonds5

About N-[[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]phenyl]methyl]ethanamine

N-[[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]phenyl]methyl]ethanamine (PubChem CID 131967005) has the molecular formula C20H25N5 and a molecular weight of 335.46 g/mol. Its IUPAC name is N-[[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]phenyl]methyl]ethanamine
PubChem CID131967005
Molecular FormulaC20H25N5
Molecular Weight335.46 g/mol
Exact Mass335.21
IUPAC NameN-[[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(CN2C(C)=CC3C2C=Cc2nnc(C)n23)c1
InChIInChI=1S/C20H25N5/c1-4-21-12-16-6-5-7-17(11-16)13-24-14(2)10-19-18(24)8-9-20-23-22-15(3)25(19)20/h5-11,18-19,21H,4,12-13H2,1-3H3
InChIKeyGKWLOEUGNUWETA-UHFFFAOYSA-N
XLogP3.05
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]phenyl]methyl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]phenyl]methyl]ethanamine (CID 131967005) is N-[[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]phenyl]methyl]ethanamine is CCNCc1cccc(CN2C(C)=CC3C2C=Cc2nnc(C)n23)c1.
What is the InChIKey of N-[[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]phenyl]methyl]ethanamine?
The InChIKey is GKWLOEUGNUWETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5/c1-4-21-12-16-6-5-7-17(11-16)13-24-14(2)10-19-18(24)8-9-20-23-22-15(3)25(19)20/h5-11,18-19,21H,4,12-13H2,1-3H3.
What are the key properties of N-[[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]phenyl]methyl]ethanamine?
N-[[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]phenyl]methyl]ethanamine has a molecular weight of 335.46 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 131967005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).