2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-pyrimidin-4-ylethanamine

C14H22N4 — CID 82747855

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-pyrimidin-4-ylethanamine
SMILESNCC(c1ccncn1)N1CCC2CCCCC21
InChIInChI=1S/C14H22N4/c15-9-14(12-5-7-16-10-17-12)18-8-6-11-3-1-2-4-13(11)18/h5,7,10-11,13-14H,1-4,6,8-9,15H2
InChIKeyRSKBBURUVNGJEY-UHFFFAOYSA-N
MW246.36 g/mol
LogP1.74
Rot. Bonds3

About 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-pyrimidin-4-ylethanamine

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-pyrimidin-4-ylethanamine (PubChem CID 82747855) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-pyrimidin-4-ylethanamine.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-pyrimidin-4-ylethanamine
PubChem CID82747855
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-pyrimidin-4-ylethanamine
SMILESNCC(c1ccncn1)N1CCC2CCCCC21
InChIInChI=1S/C14H22N4/c15-9-14(12-5-7-16-10-17-12)18-8-6-11-3-1-2-4-13(11)18/h5,7,10-11,13-14H,1-4,6,8-9,15H2
InChIKeyRSKBBURUVNGJEY-UHFFFAOYSA-N
XLogP1.74
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-pyrimidin-4-ylethanamine?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-pyrimidin-4-ylethanamine (CID 82747855) is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-pyrimidin-4-ylethanamine.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-pyrimidin-4-ylethanamine?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-pyrimidin-4-ylethanamine is NCC(c1ccncn1)N1CCC2CCCCC21.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-pyrimidin-4-ylethanamine?
The InChIKey is RSKBBURUVNGJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4/c15-9-14(12-5-7-16-10-17-12)18-8-6-11-3-1-2-4-13(11)18/h5,7,10-11,13-14H,1-4,6,8-9,15H2.
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-pyrimidin-4-ylethanamine?
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-pyrimidin-4-ylethanamine has a molecular weight of 246.36 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-pyrimidin-4-ylethanamine is sourced from PubChem (CID 82747855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).