4-N,4-N',6,7-tetramethyl-1,2,3,3a,7,7a-hexahydroisoindole-4,4-diamine

C12H23N3 — CID 139617172

IUPAC4-N,4-N',6,7-tetramethyl-1,2,3,3a,7,7a-hexahydroisoindole-4,4-diamine
SMILESCNC1(NC)C=C(C)C(C)C2CNCC21
InChIInChI=1S/C12H23N3/c1-8-5-12(13-3,14-4)11-7-15-6-10(11)9(8)2/h5,9-11,13-15H,6-7H2,1-4H3
InChIKeyQDJAFYPGGQSVIR-UHFFFAOYSA-N
MW209.34 g/mol
LogP0.55
Rot. Bonds2

About 4-N,4-N',6,7-tetramethyl-1,2,3,3a,7,7a-hexahydroisoindole-4,4-diamine

4-N,4-N',6,7-tetramethyl-1,2,3,3a,7,7a-hexahydroisoindole-4,4-diamine (PubChem CID 139617172) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 4-N,4-N',6,7-tetramethyl-1,2,3,3a,7,7a-hexahydroisoindole-4,4-diamine.

Molecular Properties

Compound Name4-N,4-N',6,7-tetramethyl-1,2,3,3a,7,7a-hexahydroisoindole-4,4-diamine
PubChem CID139617172
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name4-N,4-N',6,7-tetramethyl-1,2,3,3a,7,7a-hexahydroisoindole-4,4-diamine
SMILESCNC1(NC)C=C(C)C(C)C2CNCC21
InChIInChI=1S/C12H23N3/c1-8-5-12(13-3,14-4)11-7-15-6-10(11)9(8)2/h5,9-11,13-15H,6-7H2,1-4H3
InChIKeyQDJAFYPGGQSVIR-UHFFFAOYSA-N
XLogP0.55
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-N,4-N',6,7-tetramethyl-1,2,3,3a,7,7a-hexahydroisoindole-4,4-diamine with MolForge

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Related Compounds

Hexahydroisoindole
CID 53401231
4-Methylamino-1,3,3a,4,7,7a-hexahydroisoindole
CID 15283247
4-Amino-1,3,3a,4,7,7a-hexahydro-isoindole
CID 15283249
4-Amino-7-methyl-1,3,3a,4,7,7a-hexahydroisoindole
CID 15283251
4-Methylaminomethyl-1,3,3a,4,7,7a-hexahydroisoindole
CID 15283255
(3aS,4R,7aR)-N-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-amine
CID 15283258
7-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine
CID 15294214
(3aS,4S,7aR)-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine
CID 18665325
N-ethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine
CID 18926372
7-Isopropyl-4-methylamino-1,3,3a,4,7,7a-hexahydroisoindole
CID 18926376
N,N-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine
CID 18926378
N,6-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine
CID 18926381

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N',6,7-tetramethyl-1,2,3,3a,7,7a-hexahydroisoindole-4,4-diamine?
The IUPAC name of 4-N,4-N',6,7-tetramethyl-1,2,3,3a,7,7a-hexahydroisoindole-4,4-diamine (CID 139617172) is 4-N,4-N',6,7-tetramethyl-1,2,3,3a,7,7a-hexahydroisoindole-4,4-diamine.
What is the SMILES notation for 4-N,4-N',6,7-tetramethyl-1,2,3,3a,7,7a-hexahydroisoindole-4,4-diamine?
The canonical SMILES for 4-N,4-N',6,7-tetramethyl-1,2,3,3a,7,7a-hexahydroisoindole-4,4-diamine is CNC1(NC)C=C(C)C(C)C2CNCC21.
What is the InChIKey of 4-N,4-N',6,7-tetramethyl-1,2,3,3a,7,7a-hexahydroisoindole-4,4-diamine?
The InChIKey is QDJAFYPGGQSVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-8-5-12(13-3,14-4)11-7-15-6-10(11)9(8)2/h5,9-11,13-15H,6-7H2,1-4H3.
What are the key properties of 4-N,4-N',6,7-tetramethyl-1,2,3,3a,7,7a-hexahydroisoindole-4,4-diamine?
4-N,4-N',6,7-tetramethyl-1,2,3,3a,7,7a-hexahydroisoindole-4,4-diamine has a molecular weight of 209.34 g/mol, XLogP of 0.55, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N',6,7-tetramethyl-1,2,3,3a,7,7a-hexahydroisoindole-4,4-diamine is sourced from PubChem (CID 139617172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).