[(5R)-4-(4-ethylcyclohexa-2,4-dien-1-yl)-2,6-diazabicyclo[3.1.1]hepta-1(6),3-dien-7-yl]methanamine

C14H19N3 — CID 138528198

IUPAC[(5R)-4-(4-ethylcyclohexa-2,4-dien-1-yl)-2,6-diazabicyclo[3.1.1]hepta-1(6),3-dien-7-yl]methanamine
SMILESCCC1=CCC(C2=CNC3=N[C@@H]2C3CN)C=C1
InChIInChI=1S/C14H19N3/c1-2-9-3-5-10(6-4-9)12-8-16-14-11(7-15)13(12)17-14/h3-5,8,10-11,13H,2,6-7,15H2,1H3,(H,16,17)/t10?,11?,13-/m1/s1
InChIKeyADEGJEZBCMWUSQ-GCZXYKMCSA-N
MW229.33 g/mol
LogP1.74
Rot. Bonds3

About [(5R)-4-(4-ethylcyclohexa-2,4-dien-1-yl)-2,6-diazabicyclo[3.1.1]hepta-1(6),3-dien-7-yl]methanamine

[(5R)-4-(4-ethylcyclohexa-2,4-dien-1-yl)-2,6-diazabicyclo[3.1.1]hepta-1(6),3-dien-7-yl]methanamine (PubChem CID 138528198) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is [(5R)-4-(4-ethylcyclohexa-2,4-dien-1-yl)-2,6-diazabicyclo[3.1.1]hepta-1(6),3-dien-7-yl]methanamine.

Molecular Properties

Compound Name[(5R)-4-(4-ethylcyclohexa-2,4-dien-1-yl)-2,6-diazabicyclo[3.1.1]hepta-1(6),3-dien-7-yl]methanamine
PubChem CID138528198
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name[(5R)-4-(4-ethylcyclohexa-2,4-dien-1-yl)-2,6-diazabicyclo[3.1.1]hepta-1(6),3-dien-7-yl]methanamine
SMILESCCC1=CCC(C2=CNC3=N[C@@H]2C3CN)C=C1
InChIInChI=1S/C14H19N3/c1-2-9-3-5-10(6-4-9)12-8-16-14-11(7-15)13(12)17-14/h3-5,8,10-11,13H,2,6-7,15H2,1H3,(H,16,17)/t10?,11?,13-/m1/s1
InChIKeyADEGJEZBCMWUSQ-GCZXYKMCSA-N
XLogP1.74
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(5R)-4-(4-ethylcyclohexa-2,4-dien-1-yl)-2,6-diazabicyclo[3.1.1]hepta-1(6),3-dien-7-yl]methanamine?
The IUPAC name of [(5R)-4-(4-ethylcyclohexa-2,4-dien-1-yl)-2,6-diazabicyclo[3.1.1]hepta-1(6),3-dien-7-yl]methanamine (CID 138528198) is [(5R)-4-(4-ethylcyclohexa-2,4-dien-1-yl)-2,6-diazabicyclo[3.1.1]hepta-1(6),3-dien-7-yl]methanamine.
What is the SMILES notation for [(5R)-4-(4-ethylcyclohexa-2,4-dien-1-yl)-2,6-diazabicyclo[3.1.1]hepta-1(6),3-dien-7-yl]methanamine?
The canonical SMILES for [(5R)-4-(4-ethylcyclohexa-2,4-dien-1-yl)-2,6-diazabicyclo[3.1.1]hepta-1(6),3-dien-7-yl]methanamine is CCC1=CCC(C2=CNC3=N[C@@H]2C3CN)C=C1.
What is the InChIKey of [(5R)-4-(4-ethylcyclohexa-2,4-dien-1-yl)-2,6-diazabicyclo[3.1.1]hepta-1(6),3-dien-7-yl]methanamine?
The InChIKey is ADEGJEZBCMWUSQ-GCZXYKMCSA-N. The full InChI is InChI=1S/C14H19N3/c1-2-9-3-5-10(6-4-9)12-8-16-14-11(7-15)13(12)17-14/h3-5,8,10-11,13H,2,6-7,15H2,1H3,(H,16,17)/t10?,11?,13-/m1/s1.
What are the key properties of [(5R)-4-(4-ethylcyclohexa-2,4-dien-1-yl)-2,6-diazabicyclo[3.1.1]hepta-1(6),3-dien-7-yl]methanamine?
[(5R)-4-(4-ethylcyclohexa-2,4-dien-1-yl)-2,6-diazabicyclo[3.1.1]hepta-1(6),3-dien-7-yl]methanamine has a molecular weight of 229.33 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-4-(4-ethylcyclohexa-2,4-dien-1-yl)-2,6-diazabicyclo[3.1.1]hepta-1(6),3-dien-7-yl]methanamine is sourced from PubChem (CID 138528198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).