N-(2,3,3a,4,5,6-hexahydro-1H-isoindol-4-ylmethyl)ethanamine

C11H20N2 — CID 19069765

IUPACN-(2,3,3a,4,5,6-hexahydro-1H-isoindol-4-ylmethyl)ethanamine
SMILESCCNCC1CCC=C2CNCC21
InChIInChI=1S/C11H20N2/c1-2-12-6-9-4-3-5-10-7-13-8-11(9)10/h5,9,11-13H,2-4,6-8H2,1H3
InChIKeyLPAKWANLQYJEHY-UHFFFAOYSA-N
MW180.29 g/mol
LogP1.15
Rot. Bonds3

About N-(2,3,3a,4,5,6-hexahydro-1H-isoindol-4-ylmethyl)ethanamine

N-(2,3,3a,4,5,6-hexahydro-1H-isoindol-4-ylmethyl)ethanamine (PubChem CID 19069765) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is N-(2,3,3a,4,5,6-hexahydro-1H-isoindol-4-ylmethyl)ethanamine.

Molecular Properties

Compound NameN-(2,3,3a,4,5,6-hexahydro-1H-isoindol-4-ylmethyl)ethanamine
PubChem CID19069765
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC NameN-(2,3,3a,4,5,6-hexahydro-1H-isoindol-4-ylmethyl)ethanamine
SMILESCCNCC1CCC=C2CNCC21
InChIInChI=1S/C11H20N2/c1-2-12-6-9-4-3-5-10-7-13-8-11(9)10/h5,9,11-13H,2-4,6-8H2,1H3
InChIKeyLPAKWANLQYJEHY-UHFFFAOYSA-N
XLogP1.15
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3,3a,4,5,6-hexahydro-1H-isoindol-4-ylmethyl)ethanamine?
The IUPAC name of N-(2,3,3a,4,5,6-hexahydro-1H-isoindol-4-ylmethyl)ethanamine (CID 19069765) is N-(2,3,3a,4,5,6-hexahydro-1H-isoindol-4-ylmethyl)ethanamine.
What is the SMILES notation for N-(2,3,3a,4,5,6-hexahydro-1H-isoindol-4-ylmethyl)ethanamine?
The canonical SMILES for N-(2,3,3a,4,5,6-hexahydro-1H-isoindol-4-ylmethyl)ethanamine is CCNCC1CCC=C2CNCC21.
What is the InChIKey of N-(2,3,3a,4,5,6-hexahydro-1H-isoindol-4-ylmethyl)ethanamine?
The InChIKey is LPAKWANLQYJEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-2-12-6-9-4-3-5-10-7-13-8-11(9)10/h5,9,11-13H,2-4,6-8H2,1H3.
What are the key properties of N-(2,3,3a,4,5,6-hexahydro-1H-isoindol-4-ylmethyl)ethanamine?
N-(2,3,3a,4,5,6-hexahydro-1H-isoindol-4-ylmethyl)ethanamine has a molecular weight of 180.29 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,3a,4,5,6-hexahydro-1H-isoindol-4-ylmethyl)ethanamine is sourced from PubChem (CID 19069765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).