N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(4-methoxyphenyl)aniline

C27H32N2O3 — CID 118719371

IUPACN-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(4-methoxyphenyl)aniline
SMILESCOc1ccc(-c2ccc(NCCCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1
InChIInChI=1S/C27H32N2O3/c1-30-25-11-7-21(8-12-25)20-5-9-24(10-6-20)28-14-4-15-29-16-13-22-17-26(31-2)27(32-3)18-23(22)19-29/h5-12,17-18,28H,4,13-16,19H2,1-3H3
InChIKeyUJKJUHUUFKTEDM-UHFFFAOYSA-N
MW432.56 g/mol
LogP5.24
Rot. Bonds9

About N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(4-methoxyphenyl)aniline

N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(4-methoxyphenyl)aniline (PubChem CID 118719371) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(4-methoxyphenyl)aniline.

Molecular Properties

Compound NameN-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(4-methoxyphenyl)aniline
PubChem CID118719371
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC NameN-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(4-methoxyphenyl)aniline
SMILESCOc1ccc(-c2ccc(NCCCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1
InChIInChI=1S/C27H32N2O3/c1-30-25-11-7-21(8-12-25)20-5-9-24(10-6-20)28-14-4-15-29-16-13-22-17-26(31-2)27(32-3)18-23(22)19-29/h5-12,17-18,28H,4,13-16,19H2,1-3H3
InChIKeyUJKJUHUUFKTEDM-UHFFFAOYSA-N
XLogP5.24
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(4-methoxyphenyl)aniline?
The IUPAC name of N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(4-methoxyphenyl)aniline (CID 118719371) is N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(4-methoxyphenyl)aniline.
What is the SMILES notation for N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(4-methoxyphenyl)aniline?
The canonical SMILES for N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(4-methoxyphenyl)aniline is COc1ccc(-c2ccc(NCCCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1.
What is the InChIKey of N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(4-methoxyphenyl)aniline?
The InChIKey is UJKJUHUUFKTEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-30-25-11-7-21(8-12-25)20-5-9-24(10-6-20)28-14-4-15-29-16-13-22-17-26(31-2)27(32-3)18-23(22)19-29/h5-12,17-18,28H,4,13-16,19H2,1-3H3.
What are the key properties of N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(4-methoxyphenyl)aniline?
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(4-methoxyphenyl)aniline has a molecular weight of 432.56 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(4-methoxyphenyl)aniline is sourced from PubChem (CID 118719371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).