N-[2-(4-amino-3-chlorophenyl)ethyl]-3,4-dihydroisoquinolin-1-amine;sulfuric acid

C17H20ClN3O4S — CID 90679372

IUPACN-[2-(4-amino-3-chlorophenyl)ethyl]-3,4-dihydroisoquinolin-1-amine;sulfuric acid
SMILESNc1ccc(CCNC2=NCCc3ccccc32)cc1Cl.O=S(=O)(O)O
InChIInChI=1S/C17H18ClN3.H2O4S/c18-15-11-12(5-6-16(15)19)7-9-20-17-14-4-2-1-3-13(14)8-10-21-17;1-5(2,3)4/h1-6,11H,7-10,19H2,(H,20,21);(H2,1,2,3,4)
InChIKeyBHZFJMRWJWLUBJ-UHFFFAOYSA-N
MW397.88 g/mol
LogP2.40
Rot. Bonds3

About N-[2-(4-amino-3-chlorophenyl)ethyl]-3,4-dihydroisoquinolin-1-amine;sulfuric acid

N-[2-(4-amino-3-chlorophenyl)ethyl]-3,4-dihydroisoquinolin-1-amine;sulfuric acid (PubChem CID 90679372) has the molecular formula C17H20ClN3O4S and a molecular weight of 397.88 g/mol. Its IUPAC name is N-[2-(4-amino-3-chlorophenyl)ethyl]-3,4-dihydroisoquinolin-1-amine;sulfuric acid.

Molecular Properties

Compound NameN-[2-(4-amino-3-chlorophenyl)ethyl]-3,4-dihydroisoquinolin-1-amine;sulfuric acid
PubChem CID90679372
Molecular FormulaC17H20ClN3O4S
Molecular Weight397.88 g/mol
Exact Mass397.09
IUPAC NameN-[2-(4-amino-3-chlorophenyl)ethyl]-3,4-dihydroisoquinolin-1-amine;sulfuric acid
SMILESNc1ccc(CCNC2=NCCc3ccccc32)cc1Cl.O=S(=O)(O)O
InChIInChI=1S/C17H18ClN3.H2O4S/c18-15-11-12(5-6-16(15)19)7-9-20-17-14-4-2-1-3-13(14)8-10-21-17;1-5(2,3)4/h1-6,11H,7-10,19H2,(H,20,21);(H2,1,2,3,4)
InChIKeyBHZFJMRWJWLUBJ-UHFFFAOYSA-N
XLogP2.40
TPSA125.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-amino-3-chlorophenyl)ethyl]-3,4-dihydroisoquinolin-1-amine;sulfuric acid?
The IUPAC name of N-[2-(4-amino-3-chlorophenyl)ethyl]-3,4-dihydroisoquinolin-1-amine;sulfuric acid (CID 90679372) is N-[2-(4-amino-3-chlorophenyl)ethyl]-3,4-dihydroisoquinolin-1-amine;sulfuric acid.
What is the SMILES notation for N-[2-(4-amino-3-chlorophenyl)ethyl]-3,4-dihydroisoquinolin-1-amine;sulfuric acid?
The canonical SMILES for N-[2-(4-amino-3-chlorophenyl)ethyl]-3,4-dihydroisoquinolin-1-amine;sulfuric acid is Nc1ccc(CCNC2=NCCc3ccccc32)cc1Cl.O=S(=O)(O)O.
What is the InChIKey of N-[2-(4-amino-3-chlorophenyl)ethyl]-3,4-dihydroisoquinolin-1-amine;sulfuric acid?
The InChIKey is BHZFJMRWJWLUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3.H2O4S/c18-15-11-12(5-6-16(15)19)7-9-20-17-14-4-2-1-3-13(14)8-10-21-17;1-5(2,3)4/h1-6,11H,7-10,19H2,(H,20,21);(H2,1,2,3,4).
What are the key properties of N-[2-(4-amino-3-chlorophenyl)ethyl]-3,4-dihydroisoquinolin-1-amine;sulfuric acid?
N-[2-(4-amino-3-chlorophenyl)ethyl]-3,4-dihydroisoquinolin-1-amine;sulfuric acid has a molecular weight of 397.88 g/mol, XLogP of 2.40, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-amino-3-chlorophenyl)ethyl]-3,4-dihydroisoquinolin-1-amine;sulfuric acid is sourced from PubChem (CID 90679372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).