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

C12H15NO2 — CID 114418777

IUPAC4-(2,4-dimethoxyphenyl)but-3-yn-2-amine
SMILESCOc1ccc(C#CC(C)N)c(OC)c1
InChIInChI=1S/C12H15NO2/c1-9(13)4-5-10-6-7-11(14-2)8-12(10)15-3/h6-9H,13H2,1-3H3
InChIKeyZWIDRMKBYVBUCW-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.40
Rot. Bonds2

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

4-(2,4-dimethoxyphenyl)but-3-yn-2-amine (PubChem CID 114418777) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 4-(2,4-dimethoxyphenyl)but-3-yn-2-amine.

Molecular Properties

Compound Name4-(2,4-dimethoxyphenyl)but-3-yn-2-amine
PubChem CID114418777
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name4-(2,4-dimethoxyphenyl)but-3-yn-2-amine
SMILESCOc1ccc(C#CC(C)N)c(OC)c1
InChIInChI=1S/C12H15NO2/c1-9(13)4-5-10-6-7-11(14-2)8-12(10)15-3/h6-9H,13H2,1-3H3
InChIKeyZWIDRMKBYVBUCW-UHFFFAOYSA-N
XLogP1.40
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.40
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-(2,4-dimethoxyphenyl)pent-1-yn-3-amine
CID 106225703
4-(2,4-dimethoxyphenyl)-2-methylbut-3-yn-2-amine
CID 63997283
1-(3,3-dimethylbut-1-ynyl)-2,4-dimethoxybenzene
CID 160733436
2,4-dimethoxy-1-(3-methylbut-3-en-1-ynyl)benzene
CID 50916275
4-(2,4-dimethoxyphenyl)but-3-ynamide
CID 170473317
4-(3-bromo-2,4-dimethoxyphenyl)but-3-yn-2-amine
CID 103523620
amino-(2,4-dimethoxyphenyl)methanol
CID 116939607
1-(2,4-dimethoxyphenyl)-2-methoxypropan-1-amine
CID 79616909
(E)-4-(2,4-dimethoxyphenyl)but-3-en-2-amine
CID 83350088
4-(2,5-dimethoxyphenyl)pentan-2-amine
CID 64720069
1,3,5-trimethoxy-2-[2-(2,4,6-trimethoxyphenyl)ethynyl]benzene
CID 4255842
4-(4-aminophenoxy)-2-methoxybenzonitrile
CID 89154865

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxyphenyl)but-3-yn-2-amine?
The IUPAC name of 4-(2,4-dimethoxyphenyl)but-3-yn-2-amine (CID 114418777) is 4-(2,4-dimethoxyphenyl)but-3-yn-2-amine.
What is the SMILES notation for 4-(2,4-dimethoxyphenyl)but-3-yn-2-amine?
The canonical SMILES for 4-(2,4-dimethoxyphenyl)but-3-yn-2-amine is COc1ccc(C#CC(C)N)c(OC)c1.
What is the InChIKey of 4-(2,4-dimethoxyphenyl)but-3-yn-2-amine?
The InChIKey is ZWIDRMKBYVBUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9(13)4-5-10-6-7-11(14-2)8-12(10)15-3/h6-9H,13H2,1-3H3.
What are the key properties of 4-(2,4-dimethoxyphenyl)but-3-yn-2-amine?
4-(2,4-dimethoxyphenyl)but-3-yn-2-amine has a molecular weight of 205.26 g/mol, XLogP of 1.40, 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)but-3-yn-2-amine is sourced from PubChem (CID 114418777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).