3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboximidamide

C10H15N3 — CID 141015153

IUPAC3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboximidamide
SMILES[H]/N=C(\N)N1CCC2CC=CC=C2C1
InChIInChI=1S/C10H15N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-2,4,8H,3,5-7H2,(H3,11,12)
InChIKeyBWGJYZKMEPLKPB-UHFFFAOYSA-N
MW177.25 g/mol
LogP1.09
Rot. Bonds

About 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboximidamide

3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboximidamide (PubChem CID 141015153) has the molecular formula C10H15N3 and a molecular weight of 177.25 g/mol. Its IUPAC name is 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound Name3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboximidamide
PubChem CID141015153
Molecular FormulaC10H15N3
Molecular Weight177.25 g/mol
Exact Mass177.13
IUPAC Name3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboximidamide
SMILES[H]/N=C(\N)N1CCC2CC=CC=C2C1
InChIInChI=1S/C10H15N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-2,4,8H,3,5-7H2,(H3,11,12)
InChIKeyBWGJYZKMEPLKPB-UHFFFAOYSA-N
XLogP1.09
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboximidamide (CID 141015153) is 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboximidamide is [H]/N=C(\N)N1CCC2CC=CC=C2C1.
What is the InChIKey of 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is BWGJYZKMEPLKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-2,4,8H,3,5-7H2,(H3,11,12).
What are the key properties of 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboximidamide?
3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 177.25 g/mol, XLogP of 1.09, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 141015153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).