1-(2,4-dimethoxyphenyl)-N-propylhex-5-yn-1-amine

C17H25NO2 — CID 105034068

IUPAC1-(2,4-dimethoxyphenyl)-N-propylhex-5-yn-1-amine
SMILESC#CCCCC(NCCC)c1ccc(OC)cc1OC
InChIInChI=1S/C17H25NO2/c1-5-7-8-9-16(18-12-6-2)15-11-10-14(19-3)13-17(15)20-4/h1,10-11,13,16,18H,6-9,12H2,2-4H3
InChIKeyXSICIKZHTOTKLJ-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.55
Rot. Bonds9

About 1-(2,4-dimethoxyphenyl)-N-propylhex-5-yn-1-amine

1-(2,4-dimethoxyphenyl)-N-propylhex-5-yn-1-amine (PubChem CID 105034068) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-N-propylhex-5-yn-1-amine.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-N-propylhex-5-yn-1-amine
PubChem CID105034068
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-(2,4-dimethoxyphenyl)-N-propylhex-5-yn-1-amine
SMILESC#CCCCC(NCCC)c1ccc(OC)cc1OC
InChIInChI=1S/C17H25NO2/c1-5-7-8-9-16(18-12-6-2)15-11-10-14(19-3)13-17(15)20-4/h1,10-11,13,16,18H,6-9,12H2,2-4H3
InChIKeyXSICIKZHTOTKLJ-UHFFFAOYSA-N
XLogP3.55
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2,4-dimethoxyphenyl)-N-propylhex-5-yn-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

Related Compounds

(1S)-1-(2,4-dimethoxyphenyl)-N-propylpropan-1-amine
CID 93079729
1-(2,6-dimethoxyphenyl)-N-propylhex-5-yn-1-amine
CID 105034069
1-(2,4-dimethoxyphenyl)-3-methyl-N-propylbutan-1-amine
CID 43496064
N-[1-(2,4-dimethoxyphenyl)-2-ethylsulfonylethyl]propan-1-amine
CID 64644798
1-(2,4-dimethoxyphenyl)-3-methylidene-N-propylpentan-1-amine
CID 105006124
3-(2,4-dimethoxyphenyl)-N-propylbutan-2-amine
CID 66438971
N-[2-cyclobutyl-1-(2,4-dimethoxyphenyl)ethyl]propan-1-amine
CID 115863794
N-[1-(2,4-dimethoxyphenyl)-2-propan-2-ylsulfinylethyl]propan-1-amine
CID 64656011
1-(2,4-dimethoxyphenyl)-2-methyl-N-propylpentan-1-amine
CID 43496056
1-(2,4-dimethoxyphenyl)-N-prop-2-ynylethane-1,2-diamine
CID 65381166
1-(2,4-dimethoxyphenyl)-N-methylheptan-1-amine
CID 114752343
1-(5-chloro-2-fluorophenyl)-N-propylhex-5-yn-1-amine
CID 114886581

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-N-propylhex-5-yn-1-amine?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-N-propylhex-5-yn-1-amine (CID 105034068) is 1-(2,4-dimethoxyphenyl)-N-propylhex-5-yn-1-amine.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-N-propylhex-5-yn-1-amine?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-N-propylhex-5-yn-1-amine is C#CCCCC(NCCC)c1ccc(OC)cc1OC.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-N-propylhex-5-yn-1-amine?
The InChIKey is XSICIKZHTOTKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-5-7-8-9-16(18-12-6-2)15-11-10-14(19-3)13-17(15)20-4/h1,10-11,13,16,18H,6-9,12H2,2-4H3.
What are the key properties of 1-(2,4-dimethoxyphenyl)-N-propylhex-5-yn-1-amine?
1-(2,4-dimethoxyphenyl)-N-propylhex-5-yn-1-amine has a molecular weight of 275.39 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-N-propylhex-5-yn-1-amine is sourced from PubChem (CID 105034068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).