4-[[2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]methyl]-N,N-dimethylaniline

C27H33N3 — CID 59323073

IUPAC4-[[2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(CNCCN2Cc3ccccc3CC2Cc2ccccc2)cc1
InChIInChI=1S/C27H33N3/c1-29(2)26-14-12-23(13-15-26)20-28-16-17-30-21-25-11-7-6-10-24(25)19-27(30)18-22-8-4-3-5-9-22/h3-15,27-28H,16-21H2,1-2H3
InChIKeyZTGMKIAOHUNKEW-UHFFFAOYSA-N
MW399.58 g/mol
LogP4.51
Rot. Bonds8

About 4-[[2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]methyl]-N,N-dimethylaniline

4-[[2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]methyl]-N,N-dimethylaniline (PubChem CID 59323073) has the molecular formula C27H33N3 and a molecular weight of 399.58 g/mol. Its IUPAC name is 4-[[2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]methyl]-N,N-dimethylaniline
PubChem CID59323073
Molecular FormulaC27H33N3
Molecular Weight399.58 g/mol
Exact Mass399.27
IUPAC Name4-[[2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(CNCCN2Cc3ccccc3CC2Cc2ccccc2)cc1
InChIInChI=1S/C27H33N3/c1-29(2)26-14-12-23(13-15-26)20-28-16-17-30-21-25-11-7-6-10-24(25)19-27(30)18-22-8-4-3-5-9-22/h3-15,27-28H,16-21H2,1-2H3
InChIKeyZTGMKIAOHUNKEW-UHFFFAOYSA-N
XLogP4.51
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 75444
CID 75444
CID 1342
CID 1342
CID 16599
CID 16599
CID 2760172
CID 2760172
CID 2737391
CID 2737391
CID 88890
CID 88890
CID 2723782
CID 2723782
CID 115194
CID 115194
CID 110640
CID 110640
CID 2756712
CID 2756712
CID 256660
CID 256660
CID 328731
CID 328731

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]methyl]-N,N-dimethylaniline (CID 59323073) is 4-[[2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]methyl]-N,N-dimethylaniline is CN(C)c1ccc(CNCCN2Cc3ccccc3CC2Cc2ccccc2)cc1.
What is the InChIKey of 4-[[2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]methyl]-N,N-dimethylaniline?
The InChIKey is ZTGMKIAOHUNKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3/c1-29(2)26-14-12-23(13-15-26)20-28-16-17-30-21-25-11-7-6-10-24(25)19-27(30)18-22-8-4-3-5-9-22/h3-15,27-28H,16-21H2,1-2H3.
What are the key properties of 4-[[2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]methyl]-N,N-dimethylaniline?
4-[[2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]methyl]-N,N-dimethylaniline has a molecular weight of 399.58 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 59323073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).