5-methyl-3,4,4a,7,8,8a-hexahydro-1H-isoquinolin-2-amine

C10H18N2 — CID 135226724

IUPAC5-methyl-3,4,4a,7,8,8a-hexahydro-1H-isoquinolin-2-amine
SMILESCC1=CCCC2CN(N)CCC12
InChIInChI=1S/C10H18N2/c1-8-3-2-4-9-7-12(11)6-5-10(8)9/h3,9-10H,2,4-7,11H2,1H3
InChIKeyGSXQOPVKRPFPOB-UHFFFAOYSA-N
MW166.27 g/mol
LogP1.54
Rot. Bonds

About 5-methyl-3,4,4a,7,8,8a-hexahydro-1H-isoquinolin-2-amine

5-methyl-3,4,4a,7,8,8a-hexahydro-1H-isoquinolin-2-amine (PubChem CID 135226724) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is 5-methyl-3,4,4a,7,8,8a-hexahydro-1H-isoquinolin-2-amine.

Molecular Properties

Compound Name5-methyl-3,4,4a,7,8,8a-hexahydro-1H-isoquinolin-2-amine
PubChem CID135226724
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC Name5-methyl-3,4,4a,7,8,8a-hexahydro-1H-isoquinolin-2-amine
SMILESCC1=CCCC2CN(N)CCC12
InChIInChI=1S/C10H18N2/c1-8-3-2-4-9-7-12(11)6-5-10(8)9/h3,9-10H,2,4-7,11H2,1H3
InChIKeyGSXQOPVKRPFPOB-UHFFFAOYSA-N
XLogP1.54
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3,4,4a,7,8,8a-hexahydro-1H-isoquinolin-2-amine?
The IUPAC name of 5-methyl-3,4,4a,7,8,8a-hexahydro-1H-isoquinolin-2-amine (CID 135226724) is 5-methyl-3,4,4a,7,8,8a-hexahydro-1H-isoquinolin-2-amine.
What is the SMILES notation for 5-methyl-3,4,4a,7,8,8a-hexahydro-1H-isoquinolin-2-amine?
The canonical SMILES for 5-methyl-3,4,4a,7,8,8a-hexahydro-1H-isoquinolin-2-amine is CC1=CCCC2CN(N)CCC12.
What is the InChIKey of 5-methyl-3,4,4a,7,8,8a-hexahydro-1H-isoquinolin-2-amine?
The InChIKey is GSXQOPVKRPFPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2/c1-8-3-2-4-9-7-12(11)6-5-10(8)9/h3,9-10H,2,4-7,11H2,1H3.
What are the key properties of 5-methyl-3,4,4a,7,8,8a-hexahydro-1H-isoquinolin-2-amine?
5-methyl-3,4,4a,7,8,8a-hexahydro-1H-isoquinolin-2-amine has a molecular weight of 166.27 g/mol, XLogP of 1.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3,4,4a,7,8,8a-hexahydro-1H-isoquinolin-2-amine is sourced from PubChem (CID 135226724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).