4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butanimidamide

C13H19N3O2 — CID 162881214

IUPAC4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butanimidamide
SMILES[H]/N=C(\N)CCCC1NCCc2cc(O)c(O)cc21
InChIInChI=1S/C13H19N3O2/c14-13(15)3-1-2-10-9-7-12(18)11(17)6-8(9)4-5-16-10/h6-7,10,16-18H,1-5H2,(H3,14,15)
InChIKeyJYDSKJBPKMQERO-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.39
Rot. Bonds4

About 4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butanimidamide

4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butanimidamide (PubChem CID 162881214) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butanimidamide.

Molecular Properties

Compound Name4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butanimidamide
PubChem CID162881214
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butanimidamide
SMILES[H]/N=C(\N)CCCC1NCCc2cc(O)c(O)cc21
InChIInChI=1S/C13H19N3O2/c14-13(15)3-1-2-10-9-7-12(18)11(17)6-8(9)4-5-16-10/h6-7,10,16-18H,1-5H2,(H3,14,15)
InChIKeyJYDSKJBPKMQERO-UHFFFAOYSA-N
XLogP1.39
TPSA102.36 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butanimidamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butanimidamide?
The IUPAC name of 4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butanimidamide (CID 162881214) is 4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butanimidamide.
What is the SMILES notation for 4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butanimidamide?
The canonical SMILES for 4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butanimidamide is [H]/N=C(\N)CCCC1NCCc2cc(O)c(O)cc21.
What is the InChIKey of 4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butanimidamide?
The InChIKey is JYDSKJBPKMQERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c14-13(15)3-1-2-10-9-7-12(18)11(17)6-8(9)4-5-16-10/h6-7,10,16-18H,1-5H2,(H3,14,15).
What are the key properties of 4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butanimidamide?
4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butanimidamide has a molecular weight of 249.31 g/mol, XLogP of 1.39, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butanimidamide is sourced from PubChem (CID 162881214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).