(3aR,4R,7aS)-N,2-dimethyl-1,3,3a,4,7,7a-hexahydroisoindol-4-amine

C10H18N2 — CID 141794878

IUPAC(3aR,4R,7aS)-N,2-dimethyl-1,3,3a,4,7,7a-hexahydroisoindol-4-amine
SMILESCN[C@@H]1C=CC[C@H]2[C@@H]1CN(C2)C
InChIInChI=1S/C10H18N2/c1-11-10-5-3-4-8-6-12(2)7-9(8)10/h3,5,8-11H,4,6-7H2,1-2H3/t8-,9+,10-/m1/s1
InChIKeySTODDSZUXRCZSO-KXUCPTDWSA-N
MW166.26 g/mol
LogP0.80
Rot. Bonds1

About (3aR,4R,7aS)-N,2-dimethyl-1,3,3a,4,7,7a-hexahydroisoindol-4-amine

(3aR,4R,7aS)-N,2-dimethyl-1,3,3a,4,7,7a-hexahydroisoindol-4-amine (PubChem CID 141794878) has the molecular formula C10H18N2 and a molecular weight of 166.26 g/mol. Its IUPAC name is (3aR,4R,7aS)-N,2-dimethyl-1,3,3a,4,7,7a-hexahydroisoindol-4-amine.

Molecular Properties

Compound Name(3aR,4R,7aS)-N,2-dimethyl-1,3,3a,4,7,7a-hexahydroisoindol-4-amine
PubChem CID141794878
Molecular FormulaC10H18N2
Molecular Weight166.26 g/mol
Exact Mass166.15
IUPAC Name(3aR,4R,7aS)-N,2-dimethyl-1,3,3a,4,7,7a-hexahydroisoindol-4-amine
SMILESCN[C@@H]1C=CC[C@H]2[C@@H]1CN(C2)C
InChIInChI=1S/C10H18N2/c1-11-10-5-3-4-8-6-12(2)7-9(8)10/h3,5,8-11H,4,6-7H2,1-2H3/t8-,9+,10-/m1/s1
InChIKeySTODDSZUXRCZSO-KXUCPTDWSA-N
XLogP0.80
TPSA15.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity188

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,4R,7aS)-N,2-dimethyl-1,3,3a,4,7,7a-hexahydroisoindol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,3a,4,7,7a-Hexahydro-1H-isoindole
CID 20521863
2,3,3a,4,5,7a-Hexahydroindole
CID 18426479
4b,8a,9,9a-tetrahydro-4aH-carbazole
CID 20247922
cis-2,3,3a,4,7,7a-Hexahydro-1h-isoindole
CID 16765331
3a,4,7,7a-Tetrahydroisoindoline, trans-
CID 28665047
6-fluoro-2-methyl-2,3,3a,7a-tetrahydro-1H-indole
CID 123866645
(E)-N-methyl-N-[2-[3-(trifluoromethyl)pyrrolidin-2-yl]ethyl]pent-3-en-1-amine
CID 172335441
(2R)-1-(2,3,7,7a-tetrahydro-1H-indol-3-yl)propan-2-amine
CID 146035529
(3aR,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-1-ium
CID 135038907
2-(1-fluoro-1-pyrrolidin-2-ylethyl)-2,5-dihydro-1H-pyrrole
CID 130874765
(3R)-3,7-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]oct-6-en-1-amine
CID 6480554
8-Azabicyclo[4.3.0]non-2-ene
CID 12386767

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-N,2-dimethyl-1,3,3a,4,7,7a-hexahydroisoindol-4-amine?
The IUPAC name of (3aR,4R,7aS)-N,2-dimethyl-1,3,3a,4,7,7a-hexahydroisoindol-4-amine (CID 141794878) is (3aR,4R,7aS)-N,2-dimethyl-1,3,3a,4,7,7a-hexahydroisoindol-4-amine.
What is the SMILES notation for (3aR,4R,7aS)-N,2-dimethyl-1,3,3a,4,7,7a-hexahydroisoindol-4-amine?
The canonical SMILES for (3aR,4R,7aS)-N,2-dimethyl-1,3,3a,4,7,7a-hexahydroisoindol-4-amine is CN[C@@H]1C=CC[C@H]2[C@@H]1CN(C2)C.
What is the InChIKey of (3aR,4R,7aS)-N,2-dimethyl-1,3,3a,4,7,7a-hexahydroisoindol-4-amine?
The InChIKey is STODDSZUXRCZSO-KXUCPTDWSA-N. The full InChI is InChI=1S/C10H18N2/c1-11-10-5-3-4-8-6-12(2)7-9(8)10/h3,5,8-11H,4,6-7H2,1-2H3/t8-,9+,10-/m1/s1.
What are the key properties of (3aR,4R,7aS)-N,2-dimethyl-1,3,3a,4,7,7a-hexahydroisoindol-4-amine?
(3aR,4R,7aS)-N,2-dimethyl-1,3,3a,4,7,7a-hexahydroisoindol-4-amine has a molecular weight of 166.26 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-N,2-dimethyl-1,3,3a,4,7,7a-hexahydroisoindol-4-amine is sourced from PubChem (CID 141794878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).