N,N,4-trimethyl-3,5-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaen-2-amine

C13H17N3 — CID 142230500

IUPACN,N,4-trimethyl-3,5-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaen-2-amine
SMILESCC1=NCC2=CCC=CC=C2C(N(C)C)=N1
InChIInChI=1S/C13H17N3/c1-10-14-9-11-7-5-4-6-8-12(11)13(15-10)16(2)3/h4,6-8H,5,9H2,1-3H3
InChIKeyPKVBXRGPJPIIBE-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.19
Rot. Bonds

About N,N,4-trimethyl-3,5-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaen-2-amine

N,N,4-trimethyl-3,5-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaen-2-amine (PubChem CID 142230500) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is N,N,4-trimethyl-3,5-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaen-2-amine.

Molecular Properties

Compound NameN,N,4-trimethyl-3,5-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaen-2-amine
PubChem CID142230500
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC NameN,N,4-trimethyl-3,5-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaen-2-amine
SMILESCC1=NCC2=CCC=CC=C2C(N(C)C)=N1
InChIInChI=1S/C13H17N3/c1-10-14-9-11-7-5-4-6-8-12(11)13(15-10)16(2)3/h4,6-8H,5,9H2,1-3H3
InChIKeyPKVBXRGPJPIIBE-UHFFFAOYSA-N
XLogP2.19
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N,N,4-trimethyl-3,5-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaen-2-amine with MolForge

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Related Compounds

N,N-diethyl-4-methyl-3H-azepin-2-amine
CID 12218528
N,N-diethyl-6-methyl-3H-azepin-2-amine
CID 12218529
N,N,5-trimethyl-3H-azepin-2-amine
CID 166441901
N,N-diethyl-4,6-dimethyl-3H-azepin-2-amine
CID 172418773
(2E)-2-ethenyl-N,N,N'-trimethylpenta-2,4-dienimidamide
CID 141985201
(5E)-N,N,2,4-tetramethyl-5-[(2Z)-penta-2,4-dienylidene]-4H-pyrimidin-6-amine
CID 142229076
(5Z)-5-[(Z)-but-2-enylidene]-4-ethenyl-N,N,2-trimethyl-4,6-dihydro-1,3-diazepin-7-amine
CID 142229546
2-cyclohepta-1,3,6-trien-1-yl-1-methyl-5,6-dihydro-4H-pyrimidine
CID 143028502
ethane;(2Z)-N'-ethenyl-N,N,4-trimethylpenta-2,4-dienimidamide
CID 145330533
(3Z)-3-butan-2-ylidene-N,1,4-trimethylpyrrol-2-imine
CID 163275121
(2Z,5E)-N'-ethyl-N,N-dimethylocta-2,5,7-trienimidamide
CID 164106325
ethane;1-ethenyl-N,3,5-trimethylpyridin-2-imine
CID 168895439

Frequently Asked Questions

What is the IUPAC name of N,N,4-trimethyl-3,5-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaen-2-amine?
The IUPAC name of N,N,4-trimethyl-3,5-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaen-2-amine (CID 142230500) is N,N,4-trimethyl-3,5-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaen-2-amine.
What is the SMILES notation for N,N,4-trimethyl-3,5-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaen-2-amine?
The canonical SMILES for N,N,4-trimethyl-3,5-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaen-2-amine is CC1=NCC2=CCC=CC=C2C(N(C)C)=N1.
What is the InChIKey of N,N,4-trimethyl-3,5-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaen-2-amine?
The InChIKey is PKVBXRGPJPIIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-10-14-9-11-7-5-4-6-8-12(11)13(15-10)16(2)3/h4,6-8H,5,9H2,1-3H3.
What are the key properties of N,N,4-trimethyl-3,5-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaen-2-amine?
N,N,4-trimethyl-3,5-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaen-2-amine has a molecular weight of 215.30 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,4-trimethyl-3,5-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaen-2-amine is sourced from PubChem (CID 142230500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).