4-(2,4-dimethoxyphenyl)but-2-yn-1-amine

C12H15NO2 — CID 91200946

IUPAC4-(2,4-dimethoxyphenyl)but-2-yn-1-amine
SMILESCOc1ccc(CC#CCN)c(OC)c1
InChIInChI=1S/C12H15NO2/c1-14-11-7-6-10(5-3-4-8-13)12(9-11)15-2/h6-7,9H,5,8,13H2,1-2H3
InChIKeyVGLVLWRWJFRPJR-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.21
Rot. Bonds3

About 4-(2,4-dimethoxyphenyl)but-2-yn-1-amine

4-(2,4-dimethoxyphenyl)but-2-yn-1-amine (PubChem CID 91200946) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 4-(2,4-dimethoxyphenyl)but-2-yn-1-amine.

Molecular Properties

Compound Name4-(2,4-dimethoxyphenyl)but-2-yn-1-amine
PubChem CID91200946
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name4-(2,4-dimethoxyphenyl)but-2-yn-1-amine
SMILESCOc1ccc(CC#CCN)c(OC)c1
InChIInChI=1S/C12H15NO2/c1-14-11-7-6-10(5-3-4-8-13)12(9-11)15-2/h6-7,9H,5,8,13H2,1-2H3
InChIKeyVGLVLWRWJFRPJR-UHFFFAOYSA-N
XLogP1.21
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dimethoxyphenyl)methanamine;4-methoxyaniline
CID 70411207
1-(iodomethyl)-2,4-dimethoxybenzene
CID 91883521
(2,4-dimethoxyphenyl)methanamine;1-(isothiocyanatomethyl)-2,4-dimethoxybenzene
CID 158968323
(2,4-dimethoxyphenyl)methyl-ethoxy-oxophosphanium
CID 71391917
1-(2-bromo-2-methylpropyl)-2,4-dimethoxybenzene
CID 82255129
1-(2,2-dimethylpropyl)-2,4-dimethoxybenzene;methane
CID 158953080
[3-[(2,4-dimethoxyphenyl)methyl]oxetan-3-yl]methanamine
CID 116930487
(2S)-2-amino-3-(2,4-dimethoxyphenyl)-2-methylpropanenitrile;hydrochloride
CID 141395494
2-[(2,4-dimethoxyphenyl)methyl]guanidine;hydrochloride
CID 155435073
4-[2-(2,4-dimethoxyphenyl)ethyl]aniline
CID 14256033
1-[3-(2,4-dimethoxyphenyl)-2-fluoro-2-methylpropyl]-2,4-dimethoxybenzene
CID 175463366
(2R)-1-(2,4-dimethoxyphenyl)propan-2-ol
CID 75406786

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxyphenyl)but-2-yn-1-amine?
The IUPAC name of 4-(2,4-dimethoxyphenyl)but-2-yn-1-amine (CID 91200946) is 4-(2,4-dimethoxyphenyl)but-2-yn-1-amine.
What is the SMILES notation for 4-(2,4-dimethoxyphenyl)but-2-yn-1-amine?
The canonical SMILES for 4-(2,4-dimethoxyphenyl)but-2-yn-1-amine is COc1ccc(CC#CCN)c(OC)c1.
What is the InChIKey of 4-(2,4-dimethoxyphenyl)but-2-yn-1-amine?
The InChIKey is VGLVLWRWJFRPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-14-11-7-6-10(5-3-4-8-13)12(9-11)15-2/h6-7,9H,5,8,13H2,1-2H3.
What are the key properties of 4-(2,4-dimethoxyphenyl)but-2-yn-1-amine?
4-(2,4-dimethoxyphenyl)but-2-yn-1-amine has a molecular weight of 205.26 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxyphenyl)but-2-yn-1-amine is sourced from PubChem (CID 91200946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).