N-[1-(2,4-dimethoxyphenyl)ethyl]but-2-yn-1-amine

C14H19NO2 — CID 115896882

IUPACN-[1-(2,4-dimethoxyphenyl)ethyl]but-2-yn-1-amine
SMILESCC#CCNC(C)c1ccc(OC)cc1OC
InChIInChI=1S/C14H19NO2/c1-5-6-9-15-11(2)13-8-7-12(16-3)10-14(13)17-4/h7-8,10-11,15H,9H2,1-4H3
InChIKeyAXTWBUBGSUNAAJ-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.38
Rot. Bonds5

About N-[1-(2,4-dimethoxyphenyl)ethyl]but-2-yn-1-amine

N-[1-(2,4-dimethoxyphenyl)ethyl]but-2-yn-1-amine (PubChem CID 115896882) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is N-[1-(2,4-dimethoxyphenyl)ethyl]but-2-yn-1-amine.

Molecular Properties

Compound NameN-[1-(2,4-dimethoxyphenyl)ethyl]but-2-yn-1-amine
PubChem CID115896882
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC NameN-[1-(2,4-dimethoxyphenyl)ethyl]but-2-yn-1-amine
SMILESCC#CCNC(C)c1ccc(OC)cc1OC
InChIInChI=1S/C14H19NO2/c1-5-6-9-15-11(2)13-8-7-12(16-3)10-14(13)17-4/h7-8,10-11,15H,9H2,1-4H3
InChIKeyAXTWBUBGSUNAAJ-UHFFFAOYSA-N
XLogP2.38
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[1-(2,4-dimethoxyphenyl)ethyl]but-2-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

2-[1-(but-2-ynylamino)ethyl]-4-methoxyphenol
CID 115900748
N-[1-(2,4-dimethoxyphenyl)ethyl]-2,2-difluoroethanamine
CID 113303579
3-[1-(2,4-dimethoxyphenyl)ethylamino]propanenitrile
CID 43207694
(E)-N-[1-(2,4-dimethoxyphenyl)ethyl]pent-3-en-1-amine
CID 113348558
(1S)-1-(2,4-dimethoxyphenyl)-N-methylethanamine
CID 15255377
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
CID 102551497
4-[1-(2,4-dimethoxyphenyl)ethylamino]butan-2-ol
CID 64910690
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-methylpentan-1-amine
CID 43674264
1-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 43194863
N-[(1R)-1-(3-methoxyphenyl)ethyl]but-2-yn-1-amine
CID 81372969
3-[1-(2,4-dimethoxyphenyl)ethylamino]-2-methylpropane-1,2-diol
CID 66169659
N-[1-(2,4-dimethoxyphenyl)ethyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 103776970

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethoxyphenyl)ethyl]but-2-yn-1-amine?
The IUPAC name of N-[1-(2,4-dimethoxyphenyl)ethyl]but-2-yn-1-amine (CID 115896882) is N-[1-(2,4-dimethoxyphenyl)ethyl]but-2-yn-1-amine.
What is the SMILES notation for N-[1-(2,4-dimethoxyphenyl)ethyl]but-2-yn-1-amine?
The canonical SMILES for N-[1-(2,4-dimethoxyphenyl)ethyl]but-2-yn-1-amine is CC#CCNC(C)c1ccc(OC)cc1OC.
What is the InChIKey of N-[1-(2,4-dimethoxyphenyl)ethyl]but-2-yn-1-amine?
The InChIKey is AXTWBUBGSUNAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-5-6-9-15-11(2)13-8-7-12(16-3)10-14(13)17-4/h7-8,10-11,15H,9H2,1-4H3.
What are the key properties of N-[1-(2,4-dimethoxyphenyl)ethyl]but-2-yn-1-amine?
N-[1-(2,4-dimethoxyphenyl)ethyl]but-2-yn-1-amine has a molecular weight of 233.31 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethoxyphenyl)ethyl]but-2-yn-1-amine is sourced from PubChem (CID 115896882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).