3-(2-but-1-ynyl-5-methoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine

C25H33NO3 — CID 14025507

IUPAC3-(2-but-1-ynyl-5-methoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine
SMILESCCC#Cc1ccc(OC)cc1CCCN(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C25H33NO3/c1-6-7-9-21-12-13-23(27-3)19-22(21)10-8-16-26(2)17-15-20-11-14-24(28-4)25(18-20)29-5/h11-14,18-19H,6,8,10,15-17H2,1-5H3
InChIKeyOKDYWQOFHGDLFG-UHFFFAOYSA-N
MW395.54 g/mol
LogP4.58
Rot. Bonds10

About 3-(2-but-1-ynyl-5-methoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine

3-(2-but-1-ynyl-5-methoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine (PubChem CID 14025507) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is 3-(2-but-1-ynyl-5-methoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(2-but-1-ynyl-5-methoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine
PubChem CID14025507
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Name3-(2-but-1-ynyl-5-methoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine
SMILESCCC#Cc1ccc(OC)cc1CCCN(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C25H33NO3/c1-6-7-9-21-12-13-23(27-3)19-22(21)10-8-16-26(2)17-15-20-11-14-24(28-4)25(18-20)29-5/h11-14,18-19H,6,8,10,15-17H2,1-5H3
InChIKeyOKDYWQOFHGDLFG-UHFFFAOYSA-N
XLogP4.58
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-but-1-ynyl-5-methoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-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 3-(2-but-1-ynyl-5-methoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine?
The IUPAC name of 3-(2-but-1-ynyl-5-methoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine (CID 14025507) is 3-(2-but-1-ynyl-5-methoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-(2-but-1-ynyl-5-methoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine?
The canonical SMILES for 3-(2-but-1-ynyl-5-methoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine is CCC#Cc1ccc(OC)cc1CCCN(C)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of 3-(2-but-1-ynyl-5-methoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine?
The InChIKey is OKDYWQOFHGDLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO3/c1-6-7-9-21-12-13-23(27-3)19-22(21)10-8-16-26(2)17-15-20-11-14-24(28-4)25(18-20)29-5/h11-14,18-19H,6,8,10,15-17H2,1-5H3.
What are the key properties of 3-(2-but-1-ynyl-5-methoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine?
3-(2-but-1-ynyl-5-methoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine has a molecular weight of 395.54 g/mol, XLogP of 4.58, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-but-1-ynyl-5-methoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine is sourced from PubChem (CID 14025507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).