N'-(5,6,7,8-tetrahydroisoquinolin-3-yl)propane-1,3-diamine

C12H19N3 — CID 112709940

IUPACN'-(5,6,7,8-tetrahydroisoquinolin-3-yl)propane-1,3-diamine
SMILESNCCCNc1cc2c(cn1)CCCC2
InChIInChI=1S/C12H19N3/c13-6-3-7-14-12-8-10-4-1-2-5-11(10)9-15-12/h8-9H,1-7,13H2,(H,14,15)
InChIKeyMXMXGCKIZDAYEG-UHFFFAOYSA-N
MW205.30 g/mol
LogP1.72
Rot. Bonds4

About N'-(5,6,7,8-tetrahydroisoquinolin-3-yl)propane-1,3-diamine

N'-(5,6,7,8-tetrahydroisoquinolin-3-yl)propane-1,3-diamine (PubChem CID 112709940) has the molecular formula C12H19N3 and a molecular weight of 205.30 g/mol. Its IUPAC name is N'-(5,6,7,8-tetrahydroisoquinolin-3-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(5,6,7,8-tetrahydroisoquinolin-3-yl)propane-1,3-diamine
PubChem CID112709940
Molecular FormulaC12H19N3
Molecular Weight205.30 g/mol
Exact Mass205.16
IUPAC NameN'-(5,6,7,8-tetrahydroisoquinolin-3-yl)propane-1,3-diamine
SMILESNCCCNc1cc2c(cn1)CCCC2
InChIInChI=1S/C12H19N3/c13-6-3-7-14-12-8-10-4-1-2-5-11(10)9-15-12/h8-9H,1-7,13H2,(H,14,15)
InChIKeyMXMXGCKIZDAYEG-UHFFFAOYSA-N
XLogP1.72
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(5,6,7,8-tetrahydroisoquinolin-3-yl)propane-1,3-diamine?
The IUPAC name of N'-(5,6,7,8-tetrahydroisoquinolin-3-yl)propane-1,3-diamine (CID 112709940) is N'-(5,6,7,8-tetrahydroisoquinolin-3-yl)propane-1,3-diamine.
What is the SMILES notation for N'-(5,6,7,8-tetrahydroisoquinolin-3-yl)propane-1,3-diamine?
The canonical SMILES for N'-(5,6,7,8-tetrahydroisoquinolin-3-yl)propane-1,3-diamine is NCCCNc1cc2c(cn1)CCCC2.
What is the InChIKey of N'-(5,6,7,8-tetrahydroisoquinolin-3-yl)propane-1,3-diamine?
The InChIKey is MXMXGCKIZDAYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3/c13-6-3-7-14-12-8-10-4-1-2-5-11(10)9-15-12/h8-9H,1-7,13H2,(H,14,15).
What are the key properties of N'-(5,6,7,8-tetrahydroisoquinolin-3-yl)propane-1,3-diamine?
N'-(5,6,7,8-tetrahydroisoquinolin-3-yl)propane-1,3-diamine has a molecular weight of 205.30 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5,6,7,8-tetrahydroisoquinolin-3-yl)propane-1,3-diamine is sourced from PubChem (CID 112709940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).