N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylethanamine

C18H20Cl2N2S — CID 91264730

IUPACN-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylethanamine
SMILESCCNSc1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
InChIInChI=1S/C18H20Cl2N2S/c1-3-21-23-14-6-4-5-12(7-14)16-10-22(2)11-17-15(16)8-13(19)9-18(17)20/h4-9,16,21H,3,10-11H2,1-2H3
InChIKeyOJDRZVNBGBAUJY-UHFFFAOYSA-N
MW367.35 g/mol
LogP5.19
Rot. Bonds4

About N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylethanamine

N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylethanamine (PubChem CID 91264730) has the molecular formula C18H20Cl2N2S and a molecular weight of 367.35 g/mol. Its IUPAC name is N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylethanamine.

Molecular Properties

Compound NameN-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylethanamine
PubChem CID91264730
Molecular FormulaC18H20Cl2N2S
Molecular Weight367.35 g/mol
Exact Mass366.07
IUPAC NameN-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylethanamine
SMILESCCNSc1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
InChIInChI=1S/C18H20Cl2N2S/c1-3-21-23-14-6-4-5-12(7-14)16-10-22(2)11-17-15(16)8-13(19)9-18(17)20/h4-9,16,21H,3,10-11H2,1-2H3
InChIKeyOJDRZVNBGBAUJY-UHFFFAOYSA-N
XLogP5.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.35
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylethanamine?
The IUPAC name of N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylethanamine (CID 91264730) is N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylethanamine.
What is the SMILES notation for N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylethanamine?
The canonical SMILES for N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylethanamine is CCNSc1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1.
What is the InChIKey of N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylethanamine?
The InChIKey is OJDRZVNBGBAUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2S/c1-3-21-23-14-6-4-5-12(7-14)16-10-22(2)11-17-15(16)8-13(19)9-18(17)20/h4-9,16,21H,3,10-11H2,1-2H3.
What are the key properties of N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylethanamine?
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylethanamine has a molecular weight of 367.35 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylethanamine is sourced from PubChem (CID 91264730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).