N,N-diethyl-3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-amine

C24H34N2O2 — CID 11632364

IUPACN,N-diethyl-3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-amine
SMILESCCN(CC)CCCOc1ccc2c(c1)CN(C)CC2c1ccc(OC)cc1
InChIInChI=1S/C24H34N2O2/c1-5-26(6-2)14-7-15-28-22-12-13-23-20(16-22)17-25(3)18-24(23)19-8-10-21(27-4)11-9-19/h8-13,16,24H,5-7,14-15,17-18H2,1-4H3
InChIKeyXVGGLWKPTSTHJU-UHFFFAOYSA-N
MW382.55 g/mol
LogP4.38
Rot. Bonds9

About N,N-diethyl-3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-amine

N,N-diethyl-3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-amine (PubChem CID 11632364) has the molecular formula C24H34N2O2 and a molecular weight of 382.55 g/mol. Its IUPAC name is N,N-diethyl-3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-amine.

Molecular Properties

Compound NameN,N-diethyl-3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-amine
PubChem CID11632364
Molecular FormulaC24H34N2O2
Molecular Weight382.55 g/mol
Exact Mass382.26
IUPAC NameN,N-diethyl-3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-amine
SMILESCCN(CC)CCCOc1ccc2c(c1)CN(C)CC2c1ccc(OC)cc1
InChIInChI=1S/C24H34N2O2/c1-5-26(6-2)14-7-15-28-22-12-13-23-20(16-22)17-25(3)18-24(23)19-8-10-21(27-4)11-9-19/h8-13,16,24H,5-7,14-15,17-18H2,1-4H3
InChIKeyXVGGLWKPTSTHJU-UHFFFAOYSA-N
XLogP4.38
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,N-diethyl-3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-amine?
The IUPAC name of N,N-diethyl-3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-amine (CID 11632364) is N,N-diethyl-3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-amine.
What is the SMILES notation for N,N-diethyl-3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-amine?
The canonical SMILES for N,N-diethyl-3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-amine is CCN(CC)CCCOc1ccc2c(c1)CN(C)CC2c1ccc(OC)cc1.
What is the InChIKey of N,N-diethyl-3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-amine?
The InChIKey is XVGGLWKPTSTHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O2/c1-5-26(6-2)14-7-15-28-22-12-13-23-20(16-22)17-25(3)18-24(23)19-8-10-21(27-4)11-9-19/h8-13,16,24H,5-7,14-15,17-18H2,1-4H3.
What are the key properties of N,N-diethyl-3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-amine?
N,N-diethyl-3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-amine has a molecular weight of 382.55 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propan-1-amine is sourced from PubChem (CID 11632364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).