4-(2,4-dimethoxyphenyl)-2-methylbut-3-yn-2-amine

C13H17NO2 — CID 63997283

IUPAC4-(2,4-dimethoxyphenyl)-2-methylbut-3-yn-2-amine
SMILESCOc1ccc(C#CC(C)(C)N)c(OC)c1
InChIInChI=1S/C13H17NO2/c1-13(2,14)8-7-10-5-6-11(15-3)9-12(10)16-4/h5-6,9H,14H2,1-4H3
InChIKeyKJEYVHZEBFQYAO-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.79
Rot. Bonds2

About 4-(2,4-dimethoxyphenyl)-2-methylbut-3-yn-2-amine

4-(2,4-dimethoxyphenyl)-2-methylbut-3-yn-2-amine (PubChem CID 63997283) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 4-(2,4-dimethoxyphenyl)-2-methylbut-3-yn-2-amine.

Molecular Properties

Compound Name4-(2,4-dimethoxyphenyl)-2-methylbut-3-yn-2-amine
PubChem CID63997283
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name4-(2,4-dimethoxyphenyl)-2-methylbut-3-yn-2-amine
SMILESCOc1ccc(C#CC(C)(C)N)c(OC)c1
InChIInChI=1S/C13H17NO2/c1-13(2,14)8-7-10-5-6-11(15-3)9-12(10)16-4/h5-6,9H,14H2,1-4H3
InChIKeyKJEYVHZEBFQYAO-UHFFFAOYSA-N
XLogP1.79
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.79
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

1-(3,3-dimethylbut-1-ynyl)-2,4-dimethoxybenzene
CID 160733436
4-(2-fluoro-4-methoxyphenyl)-2-methylbut-3-yn-2-amine
CID 63997086
4-(2-methoxyphenyl)-2-methylbut-3-yn-2-amine
CID 63998901
4-(6-methoxynaphthalen-2-yl)-2-methylbut-3-yn-2-amine
CID 63996890
4-(2,4-dimethoxyphenyl)but-3-yn-2-amine
CID 114418777
4-(5-chloro-2-methoxyphenyl)-2-methylbut-3-yn-2-amine
CID 63996865
1-(2,4-dimethoxyphenyl)pent-1-yn-3-amine
CID 106225703
2,4-dimethoxy-1-(3-methylbut-3-en-1-ynyl)benzene
CID 50916275
4-(2,4-dimethoxyphenyl)but-3-ynamide
CID 170473317
2-(2,4-dimethoxyphenyl)-1-methoxypropan-2-amine
CID 62801794
2-methyl-4-(2,4,6-trimethoxyphenyl)but-3-yn-2-ol
CID 15185412
1,3,5-trimethoxy-2-[2-(2,4,6-trimethoxyphenyl)ethynyl]benzene
CID 4255842

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxyphenyl)-2-methylbut-3-yn-2-amine?
The IUPAC name of 4-(2,4-dimethoxyphenyl)-2-methylbut-3-yn-2-amine (CID 63997283) is 4-(2,4-dimethoxyphenyl)-2-methylbut-3-yn-2-amine.
What is the SMILES notation for 4-(2,4-dimethoxyphenyl)-2-methylbut-3-yn-2-amine?
The canonical SMILES for 4-(2,4-dimethoxyphenyl)-2-methylbut-3-yn-2-amine is COc1ccc(C#CC(C)(C)N)c(OC)c1.
What is the InChIKey of 4-(2,4-dimethoxyphenyl)-2-methylbut-3-yn-2-amine?
The InChIKey is KJEYVHZEBFQYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-13(2,14)8-7-10-5-6-11(15-3)9-12(10)16-4/h5-6,9H,14H2,1-4H3.
What are the key properties of 4-(2,4-dimethoxyphenyl)-2-methylbut-3-yn-2-amine?
4-(2,4-dimethoxyphenyl)-2-methylbut-3-yn-2-amine has a molecular weight of 219.28 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxyphenyl)-2-methylbut-3-yn-2-amine is sourced from PubChem (CID 63997283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).