N,N-diethyl-2-[1-(2-methylphenyl)isoquinolin-3-yl]sulfanylethanamine

C22H26N2S — CID 13302251

IUPACN,N-diethyl-2-[1-(2-methylphenyl)isoquinolin-3-yl]sulfanylethanamine
SMILESCCN(CC)CCSc1cc2ccccc2c(-c2ccccc2C)n1
InChIInChI=1S/C22H26N2S/c1-4-24(5-2)14-15-25-21-16-18-11-7-9-13-20(18)22(23-21)19-12-8-6-10-17(19)3/h6-13,16H,4-5,14-15H2,1-3H3
InChIKeyWFCADHGCNLPSQN-UHFFFAOYSA-N
MW350.53 g/mol
LogP5.64
Rot. Bonds7

About N,N-diethyl-2-[1-(2-methylphenyl)isoquinolin-3-yl]sulfanylethanamine

N,N-diethyl-2-[1-(2-methylphenyl)isoquinolin-3-yl]sulfanylethanamine (PubChem CID 13302251) has the molecular formula C22H26N2S and a molecular weight of 350.53 g/mol. Its IUPAC name is N,N-diethyl-2-[1-(2-methylphenyl)isoquinolin-3-yl]sulfanylethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[1-(2-methylphenyl)isoquinolin-3-yl]sulfanylethanamine
PubChem CID13302251
Molecular FormulaC22H26N2S
Molecular Weight350.53 g/mol
Exact Mass350.18
IUPAC NameN,N-diethyl-2-[1-(2-methylphenyl)isoquinolin-3-yl]sulfanylethanamine
SMILESCCN(CC)CCSc1cc2ccccc2c(-c2ccccc2C)n1
InChIInChI=1S/C22H26N2S/c1-4-24(5-2)14-15-25-21-16-18-11-7-9-13-20(18)22(23-21)19-12-8-6-10-17(19)3/h6-13,16H,4-5,14-15H2,1-3H3
InChIKeyWFCADHGCNLPSQN-UHFFFAOYSA-N
XLogP5.64
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.53
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N,N-diethyl-2-[1-(2-methylphenyl)isoquinolin-3-yl]sulfanylethanamine 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 N,N-diethyl-2-[1-(2-methylphenyl)isoquinolin-3-yl]sulfanylethanamine?
The IUPAC name of N,N-diethyl-2-[1-(2-methylphenyl)isoquinolin-3-yl]sulfanylethanamine (CID 13302251) is N,N-diethyl-2-[1-(2-methylphenyl)isoquinolin-3-yl]sulfanylethanamine.
What is the SMILES notation for N,N-diethyl-2-[1-(2-methylphenyl)isoquinolin-3-yl]sulfanylethanamine?
The canonical SMILES for N,N-diethyl-2-[1-(2-methylphenyl)isoquinolin-3-yl]sulfanylethanamine is CCN(CC)CCSc1cc2ccccc2c(-c2ccccc2C)n1.
What is the InChIKey of N,N-diethyl-2-[1-(2-methylphenyl)isoquinolin-3-yl]sulfanylethanamine?
The InChIKey is WFCADHGCNLPSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2S/c1-4-24(5-2)14-15-25-21-16-18-11-7-9-13-20(18)22(23-21)19-12-8-6-10-17(19)3/h6-13,16H,4-5,14-15H2,1-3H3.
What are the key properties of N,N-diethyl-2-[1-(2-methylphenyl)isoquinolin-3-yl]sulfanylethanamine?
N,N-diethyl-2-[1-(2-methylphenyl)isoquinolin-3-yl]sulfanylethanamine has a molecular weight of 350.53 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[1-(2-methylphenyl)isoquinolin-3-yl]sulfanylethanamine is sourced from PubChem (CID 13302251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).