7-ethyl-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine

C11H20N2 — CID 19374377

IUPAC7-ethyl-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine
SMILESCCC1C=CC(NC)C2CNCC12
InChIInChI=1S/C11H20N2/c1-3-8-4-5-11(12-2)10-7-13-6-9(8)10/h4-5,8-13H,3,6-7H2,1-2H3
InChIKeyPBVCGUONMUDNMH-UHFFFAOYSA-N
MW180.29 g/mol
LogP1.01
Rot. Bonds2

About 7-ethyl-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine

7-ethyl-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine (PubChem CID 19374377) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 7-ethyl-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine.

Molecular Properties

Compound Name7-ethyl-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine
PubChem CID19374377
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Name7-ethyl-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine
SMILESCCC1C=CC(NC)C2CNCC12
InChIInChI=1S/C11H20N2/c1-3-8-4-5-11(12-2)10-7-13-6-9(8)10/h4-5,8-13H,3,6-7H2,1-2H3
InChIKeyPBVCGUONMUDNMH-UHFFFAOYSA-N
XLogP1.01
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 51.01
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 7-ethyl-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine?
The IUPAC name of 7-ethyl-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine (CID 19374377) is 7-ethyl-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine.
What is the SMILES notation for 7-ethyl-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine?
The canonical SMILES for 7-ethyl-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine is CCC1C=CC(NC)C2CNCC12.
What is the InChIKey of 7-ethyl-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine?
The InChIKey is PBVCGUONMUDNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-3-8-4-5-11(12-2)10-7-13-6-9(8)10/h4-5,8-13H,3,6-7H2,1-2H3.
What are the key properties of 7-ethyl-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine?
7-ethyl-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine has a molecular weight of 180.29 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine is sourced from PubChem (CID 19374377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).