6-[[1-(4-bromophenyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine

C25H31BrN2O — CID 11730147

IUPAC6-[[1-(4-bromophenyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine
SMILESC=CCN(C)CCCCCCOc1ccc2c(c1)CCN=C2c1ccc(Br)cc1
InChIInChI=1S/C25H31BrN2O/c1-3-16-28(2)17-6-4-5-7-18-29-23-12-13-24-21(19-23)14-15-27-25(24)20-8-10-22(26)11-9-20/h3,8-13,19H,1,4-7,14-18H2,2H3
InChIKeyIZEIWSYVXBMQGE-UHFFFAOYSA-N
MW455.44 g/mol
LogP5.90
Rot. Bonds11

About 6-[[1-(4-bromophenyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine

6-[[1-(4-bromophenyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine (PubChem CID 11730147) has the molecular formula C25H31BrN2O and a molecular weight of 455.44 g/mol. Its IUPAC name is 6-[[1-(4-bromophenyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine.

Molecular Properties

Compound Name6-[[1-(4-bromophenyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine
PubChem CID11730147
Molecular FormulaC25H31BrN2O
Molecular Weight455.44 g/mol
Exact Mass454.16
IUPAC Name6-[[1-(4-bromophenyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine
SMILESC=CCN(C)CCCCCCOc1ccc2c(c1)CCN=C2c1ccc(Br)cc1
InChIInChI=1S/C25H31BrN2O/c1-3-16-28(2)17-6-4-5-7-18-29-23-12-13-24-21(19-23)14-15-27-25(24)20-8-10-22(26)11-9-20/h3,8-13,19H,1,4-7,14-18H2,2H3
InChIKeyIZEIWSYVXBMQGE-UHFFFAOYSA-N
XLogP5.90
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[[1-(4-bromophenyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine 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 6-[[1-(4-bromophenyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine?
The IUPAC name of 6-[[1-(4-bromophenyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine (CID 11730147) is 6-[[1-(4-bromophenyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine.
What is the SMILES notation for 6-[[1-(4-bromophenyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine?
The canonical SMILES for 6-[[1-(4-bromophenyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine is C=CCN(C)CCCCCCOc1ccc2c(c1)CCN=C2c1ccc(Br)cc1.
What is the InChIKey of 6-[[1-(4-bromophenyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine?
The InChIKey is IZEIWSYVXBMQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN2O/c1-3-16-28(2)17-6-4-5-7-18-29-23-12-13-24-21(19-23)14-15-27-25(24)20-8-10-22(26)11-9-20/h3,8-13,19H,1,4-7,14-18H2,2H3.
What are the key properties of 6-[[1-(4-bromophenyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine?
6-[[1-(4-bromophenyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine has a molecular weight of 455.44 g/mol, XLogP of 5.90, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(4-bromophenyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine is sourced from PubChem (CID 11730147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).