(3aS,4S)-N-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine

C9H16N2 — CID 67655677

IUPAC(3aS,4S)-N-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine
SMILESCN[C@H]1CCC=C2CNC[C@H]21
InChIInChI=1S/C9H16N2/c1-10-9-4-2-3-7-5-11-6-8(7)9/h3,8-11H,2,4-6H2,1H3/t8-,9+/m1/s1
InChIKeyHDIXWPARKRUKGZ-BDAKNGLRSA-N
MW152.24 g/mol
LogP0.51
Rot. Bonds1

About (3aS,4S)-N-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine

(3aS,4S)-N-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine (PubChem CID 67655677) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is (3aS,4S)-N-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine.

Molecular Properties

Compound Name(3aS,4S)-N-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine
PubChem CID67655677
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name(3aS,4S)-N-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine
SMILESCN[C@H]1CCC=C2CNC[C@H]21
InChIInChI=1S/C9H16N2/c1-10-9-4-2-3-7-5-11-6-8(7)9/h3,8-11H,2,4-6H2,1H3/t8-,9+/m1/s1
InChIKeyHDIXWPARKRUKGZ-BDAKNGLRSA-N
XLogP0.51
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 50.51
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 (3aS,4S)-N-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine?
The IUPAC name of (3aS,4S)-N-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine (CID 67655677) is (3aS,4S)-N-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine.
What is the SMILES notation for (3aS,4S)-N-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine?
The canonical SMILES for (3aS,4S)-N-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine is CN[C@H]1CCC=C2CNC[C@H]21.
What is the InChIKey of (3aS,4S)-N-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine?
The InChIKey is HDIXWPARKRUKGZ-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H16N2/c1-10-9-4-2-3-7-5-11-6-8(7)9/h3,8-11H,2,4-6H2,1H3/t8-,9+/m1/s1.
What are the key properties of (3aS,4S)-N-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine?
(3aS,4S)-N-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine has a molecular weight of 152.24 g/mol, XLogP of 0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S)-N-methyl-2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine is sourced from PubChem (CID 67655677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).