2-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydroisoindol-4-amine

C13H18N4 — CID 83213019

IUPAC2-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydroisoindol-4-amine
SMILESNC1CCCc2cn(CCn3ccnc3)cc21
InChIInChI=1S/C13H18N4/c14-13-3-1-2-11-8-17(9-12(11)13)7-6-16-5-4-15-10-16/h4-5,8-10,13H,1-3,6-7,14H2
InChIKeyWBQWDBFXYROWJV-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.72
Rot. Bonds3

About 2-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydroisoindol-4-amine

2-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydroisoindol-4-amine (PubChem CID 83213019) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydroisoindol-4-amine.

Molecular Properties

Compound Name2-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydroisoindol-4-amine
PubChem CID83213019
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name2-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydroisoindol-4-amine
SMILESNC1CCCc2cn(CCn3ccnc3)cc21
InChIInChI=1S/C13H18N4/c14-13-3-1-2-11-8-17(9-12(11)13)7-6-16-5-4-15-10-16/h4-5,8-10,13H,1-3,6-7,14H2
InChIKeyWBQWDBFXYROWJV-UHFFFAOYSA-N
XLogP1.72
TPSA48.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydroisoindol-4-ol
CID 83208473
N-ethyl-2-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydroisoindol-4-amine
CID 83214118
5-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)pentan-1-ol
CID 83212759
2-(pyrimidin-2-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine
CID 83212352
5-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)pentanenitrile
CID 83212215
2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine
CID 83213381
2-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine
CID 83213515
2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-amine
CID 83213374
2-(4,4-dimethylpentyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
CID 114209708
2-(2-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
CID 83208236
2-(oxan-4-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine
CID 83213384
2-(2-propan-2-yloxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
CID 83208015

Frequently Asked Questions

What is the IUPAC name of 2-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydroisoindol-4-amine?
The IUPAC name of 2-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydroisoindol-4-amine (CID 83213019) is 2-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydroisoindol-4-amine.
What is the SMILES notation for 2-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydroisoindol-4-amine?
The canonical SMILES for 2-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydroisoindol-4-amine is NC1CCCc2cn(CCn3ccnc3)cc21.
What is the InChIKey of 2-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydroisoindol-4-amine?
The InChIKey is WBQWDBFXYROWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c14-13-3-1-2-11-8-17(9-12(11)13)7-6-16-5-4-15-10-16/h4-5,8-10,13H,1-3,6-7,14H2.
What are the key properties of 2-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydroisoindol-4-amine?
2-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydroisoindol-4-amine has a molecular weight of 230.31 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydroisoindol-4-amine is sourced from PubChem (CID 83213019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).