2-(oxan-4-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine

C14H22N2O — CID 83213384

IUPAC2-(oxan-4-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine
SMILESNC1CCCc2cn(CC3CCOCC3)cc21
InChIInChI=1S/C14H22N2O/c15-14-3-1-2-12-9-16(10-13(12)14)8-11-4-6-17-7-5-11/h9-11,14H,1-8,15H2
InChIKeyDHJWKIGILPSCHA-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.25
Rot. Bonds2

About 2-(oxan-4-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine

2-(oxan-4-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine (PubChem CID 83213384) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-(oxan-4-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine.

Molecular Properties

Compound Name2-(oxan-4-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine
PubChem CID83213384
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name2-(oxan-4-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine
SMILESNC1CCCc2cn(CC3CCOCC3)cc21
InChIInChI=1S/C14H22N2O/c15-14-3-1-2-12-9-16(10-13(12)14)8-11-4-6-17-7-5-11/h9-11,14H,1-8,15H2
InChIKeyDHJWKIGILPSCHA-UHFFFAOYSA-N
XLogP2.25
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine?
The IUPAC name of 2-(oxan-4-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine (CID 83213384) is 2-(oxan-4-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine.
What is the SMILES notation for 2-(oxan-4-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine?
The canonical SMILES for 2-(oxan-4-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine is NC1CCCc2cn(CC3CCOCC3)cc21.
What is the InChIKey of 2-(oxan-4-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine?
The InChIKey is DHJWKIGILPSCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c15-14-3-1-2-12-9-16(10-13(12)14)8-11-4-6-17-7-5-11/h9-11,14H,1-8,15H2.
What are the key properties of 2-(oxan-4-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine?
2-(oxan-4-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine has a molecular weight of 234.34 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine is sourced from PubChem (CID 83213384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).