(3aS,4S,7aR)-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine

C9H16N2 — CID 18665325

IUPAC(3aS,4S,7aR)-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine
SMILESCN[C@H]1C=CC[C@H]2CNC[C@H]21
InChIInChI=1S/C9H16N2/c1-10-9-4-2-3-7-5-11-6-8(7)9/h2,4,7-11H,3,5-6H2,1H3/t7-,8+,9-/m0/s1
InChIKeyNRKAHECMMVDYGU-YIZRAAEISA-N
MW152.24 g/mol
LogP0.37
Rot. Bonds1

About (3aS,4S,7aR)-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine

(3aS,4S,7aR)-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine (PubChem CID 18665325) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is (3aS,4S,7aR)-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine.

Molecular Properties

Compound Name(3aS,4S,7aR)-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine
PubChem CID18665325
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name(3aS,4S,7aR)-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine
SMILESCN[C@H]1C=CC[C@H]2CNC[C@H]21
InChIInChI=1S/C9H16N2/c1-10-9-4-2-3-7-5-11-6-8(7)9/h2,4,7-11H,3,5-6H2,1H3/t7-,8+,9-/m0/s1
InChIKeyNRKAHECMMVDYGU-YIZRAAEISA-N
XLogP0.37
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 ≤ 50.37
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,7aR)-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine?
The IUPAC name of (3aS,4S,7aR)-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine (CID 18665325) is (3aS,4S,7aR)-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine.
What is the SMILES notation for (3aS,4S,7aR)-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine?
The canonical SMILES for (3aS,4S,7aR)-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine is CN[C@H]1C=CC[C@H]2CNC[C@H]21.
What is the InChIKey of (3aS,4S,7aR)-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine?
The InChIKey is NRKAHECMMVDYGU-YIZRAAEISA-N. The full InChI is InChI=1S/C9H16N2/c1-10-9-4-2-3-7-5-11-6-8(7)9/h2,4,7-11H,3,5-6H2,1H3/t7-,8+,9-/m0/s1.
What are the key properties of (3aS,4S,7aR)-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine?
(3aS,4S,7aR)-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine has a molecular weight of 152.24 g/mol, XLogP of 0.37, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine is sourced from PubChem (CID 18665325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).