2-ethyl-3a,9,9a,9b-tetrahydro-1H-perimidine

C13H16N2 — CID 89637067

IUPAC2-ethyl-3a,9,9a,9b-tetrahydro-1H-perimidine
SMILESCCC1=NC2C=CC=C3C2C(N1)CC=C3
InChIInChI=1S/C13H16N2/c1-2-12-14-10-7-3-5-9-6-4-8-11(15-12)13(9)10/h3-7,10-11,13H,2,8H2,1H3,(H,14,15)
InChIKeyPLCXCUTYZRXFTF-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.60
Rot. Bonds1

About 2-ethyl-3a,9,9a,9b-tetrahydro-1H-perimidine

2-ethyl-3a,9,9a,9b-tetrahydro-1H-perimidine (PubChem CID 89637067) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-ethyl-3a,9,9a,9b-tetrahydro-1H-perimidine.

Molecular Properties

Compound Name2-ethyl-3a,9,9a,9b-tetrahydro-1H-perimidine
PubChem CID89637067
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name2-ethyl-3a,9,9a,9b-tetrahydro-1H-perimidine
SMILESCCC1=NC2C=CC=C3C2C(N1)CC=C3
InChIInChI=1S/C13H16N2/c1-2-12-14-10-7-3-5-9-6-4-8-11(15-12)13(9)10/h3-7,10-11,13H,2,8H2,1H3,(H,14,15)
InChIKeyPLCXCUTYZRXFTF-UHFFFAOYSA-N
XLogP1.60
TPSA24.40 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity387

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3a,9,9a,9b-tetrahydro-1H-perimidine?
The IUPAC name of 2-ethyl-3a,9,9a,9b-tetrahydro-1H-perimidine (CID 89637067) is 2-ethyl-3a,9,9a,9b-tetrahydro-1H-perimidine.
What is the SMILES notation for 2-ethyl-3a,9,9a,9b-tetrahydro-1H-perimidine?
The canonical SMILES for 2-ethyl-3a,9,9a,9b-tetrahydro-1H-perimidine is CCC1=NC2C=CC=C3C2C(N1)CC=C3.
What is the InChIKey of 2-ethyl-3a,9,9a,9b-tetrahydro-1H-perimidine?
The InChIKey is PLCXCUTYZRXFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-2-12-14-10-7-3-5-9-6-4-8-11(15-12)13(9)10/h3-7,10-11,13H,2,8H2,1H3,(H,14,15).
What are the key properties of 2-ethyl-3a,9,9a,9b-tetrahydro-1H-perimidine?
2-ethyl-3a,9,9a,9b-tetrahydro-1H-perimidine has a molecular weight of 200.28 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3a,9,9a,9b-tetrahydro-1H-perimidine is sourced from PubChem (CID 89637067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).