3-[3-(3-aminopropoxy)phenyl]-3,4-dihydroisoquinolin-1-amine;dihydrochloride

C18H23Cl2N3O — CID 18785925

IUPAC3-[3-(3-aminopropoxy)phenyl]-3,4-dihydroisoquinolin-1-amine;dihydrochloride
SMILESCl.Cl.NCCCOc1cccc(C2Cc3ccccc3C(N)=N2)c1
InChIInChI=1S/C18H21N3O.2ClH/c19-9-4-10-22-15-7-3-6-14(11-15)17-12-13-5-1-2-8-16(13)18(20)21-17;;/h1-3,5-8,11,17H,4,9-10,12,19H2,(H2,20,21);2*1H
InChIKeyOQTWUIJTRJFISH-UHFFFAOYSA-N
MW368.31 g/mol
LogP3.26
Rot. Bonds5

About 3-[3-(3-aminopropoxy)phenyl]-3,4-dihydroisoquinolin-1-amine;dihydrochloride

3-[3-(3-aminopropoxy)phenyl]-3,4-dihydroisoquinolin-1-amine;dihydrochloride (PubChem CID 18785925) has the molecular formula C18H23Cl2N3O and a molecular weight of 368.31 g/mol. Its IUPAC name is 3-[3-(3-aminopropoxy)phenyl]-3,4-dihydroisoquinolin-1-amine;dihydrochloride.

Molecular Properties

Compound Name3-[3-(3-aminopropoxy)phenyl]-3,4-dihydroisoquinolin-1-amine;dihydrochloride
PubChem CID18785925
Molecular FormulaC18H23Cl2N3O
Molecular Weight368.31 g/mol
Exact Mass367.12
IUPAC Name3-[3-(3-aminopropoxy)phenyl]-3,4-dihydroisoquinolin-1-amine;dihydrochloride
SMILESCl.Cl.NCCCOc1cccc(C2Cc3ccccc3C(N)=N2)c1
InChIInChI=1S/C18H21N3O.2ClH/c19-9-4-10-22-15-7-3-6-14(11-15)17-12-13-5-1-2-8-16(13)18(20)21-17;;/h1-3,5-8,11,17H,4,9-10,12,19H2,(H2,20,21);2*1H
InChIKeyOQTWUIJTRJFISH-UHFFFAOYSA-N
XLogP3.26
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[3-(3-aminopropoxy)phenyl]-3,4-dihydroisoquinolin-1-amine;dihydrochloride?
The IUPAC name of 3-[3-(3-aminopropoxy)phenyl]-3,4-dihydroisoquinolin-1-amine;dihydrochloride (CID 18785925) is 3-[3-(3-aminopropoxy)phenyl]-3,4-dihydroisoquinolin-1-amine;dihydrochloride.
What is the SMILES notation for 3-[3-(3-aminopropoxy)phenyl]-3,4-dihydroisoquinolin-1-amine;dihydrochloride?
The canonical SMILES for 3-[3-(3-aminopropoxy)phenyl]-3,4-dihydroisoquinolin-1-amine;dihydrochloride is Cl.Cl.NCCCOc1cccc(C2Cc3ccccc3C(N)=N2)c1.
What is the InChIKey of 3-[3-(3-aminopropoxy)phenyl]-3,4-dihydroisoquinolin-1-amine;dihydrochloride?
The InChIKey is OQTWUIJTRJFISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O.2ClH/c19-9-4-10-22-15-7-3-6-14(11-15)17-12-13-5-1-2-8-16(13)18(20)21-17;;/h1-3,5-8,11,17H,4,9-10,12,19H2,(H2,20,21);2*1H.
What are the key properties of 3-[3-(3-aminopropoxy)phenyl]-3,4-dihydroisoquinolin-1-amine;dihydrochloride?
3-[3-(3-aminopropoxy)phenyl]-3,4-dihydroisoquinolin-1-amine;dihydrochloride has a molecular weight of 368.31 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-aminopropoxy)phenyl]-3,4-dihydroisoquinolin-1-amine;dihydrochloride is sourced from PubChem (CID 18785925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).