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

C10H18N2 — CID 54302636

IUPAC(3aS,7aR)-N,7-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine
SMILESCNC1C=CC(C)[C@H]2CNC[C@@H]12
InChIInChI=1S/C10H18N2/c1-7-3-4-10(11-2)9-6-12-5-8(7)9/h3-4,7-12H,5-6H2,1-2H3/t7?,8-,9-,10?/m1/s1
InChIKeySFIBLXYGWQPAOY-DSAQSWLYSA-N
MW166.27 g/mol
LogP0.62
Rot. Bonds1

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

(3aS,7aR)-N,7-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine (PubChem CID 54302636) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is (3aS,7aR)-N,7-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine.

Molecular Properties

Compound Name(3aS,7aR)-N,7-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine
PubChem CID54302636
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC Name(3aS,7aR)-N,7-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine
SMILESCNC1C=CC(C)[C@H]2CNC[C@@H]12
InChIInChI=1S/C10H18N2/c1-7-3-4-10(11-2)9-6-12-5-8(7)9/h3-4,7-12H,5-6H2,1-2H3/t7?,8-,9-,10?/m1/s1
InChIKeySFIBLXYGWQPAOY-DSAQSWLYSA-N
XLogP0.62
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 50.62
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,7aR)-N,7-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine?
The IUPAC name of (3aS,7aR)-N,7-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine (CID 54302636) is (3aS,7aR)-N,7-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine.
What is the SMILES notation for (3aS,7aR)-N,7-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine?
The canonical SMILES for (3aS,7aR)-N,7-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine is CNC1C=CC(C)[C@H]2CNC[C@@H]12.
What is the InChIKey of (3aS,7aR)-N,7-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine?
The InChIKey is SFIBLXYGWQPAOY-DSAQSWLYSA-N. The full InChI is InChI=1S/C10H18N2/c1-7-3-4-10(11-2)9-6-12-5-8(7)9/h3-4,7-12H,5-6H2,1-2H3/t7?,8-,9-,10?/m1/s1.
What are the key properties of (3aS,7aR)-N,7-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine?
(3aS,7aR)-N,7-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine has a molecular weight of 166.27 g/mol, XLogP of 0.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-N,7-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine is sourced from PubChem (CID 54302636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).