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

C12H14BrNO2 — CID 103523620

IUPAC4-(3-bromo-2,4-dimethoxyphenyl)but-3-yn-2-amine
SMILESCOc1ccc(C#CC(C)N)c(OC)c1Br
InChIInChI=1S/C12H14BrNO2/c1-8(14)4-5-9-6-7-10(15-2)11(13)12(9)16-3/h6-8H,14H2,1-3H3
InChIKeyNGFQWFSTJCMIDK-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.16
Rot. Bonds2

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

4-(3-bromo-2,4-dimethoxyphenyl)but-3-yn-2-amine (PubChem CID 103523620) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 4-(3-bromo-2,4-dimethoxyphenyl)but-3-yn-2-amine.

Molecular Properties

Compound Name4-(3-bromo-2,4-dimethoxyphenyl)but-3-yn-2-amine
PubChem CID103523620
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name4-(3-bromo-2,4-dimethoxyphenyl)but-3-yn-2-amine
SMILESCOc1ccc(C#CC(C)N)c(OC)c1Br
InChIInChI=1S/C12H14BrNO2/c1-8(14)4-5-9-6-7-10(15-2)11(13)12(9)16-3/h6-8H,14H2,1-3H3
InChIKeyNGFQWFSTJCMIDK-UHFFFAOYSA-N
XLogP2.16
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.16
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

4-(2,4-dimethoxyphenyl)but-3-yn-2-amine
CID 114418777
2-amino-1-(3-bromo-2,4-dimethoxyphenyl)propan-1-one
CID 84814233
3-bromo-2-methoxy-4-(1-methoxyethoxy)benzonitrile
CID 66986236
1,3-dibromo-2,4-dimethoxybenzene
CID 11645053
2-amino-2-(3-bromo-2,4-dimethoxyphenyl)ethanol
CID 84714339
1-(3-bromo-2,4-dimethoxyphenyl)-2-methylsulfanylethanamine
CID 103523339
1-(2-bromo-3,4-dimethoxyphenyl)propan-2-amine
CID 90237354
(E)-3-(3-bromo-2,4-dimethoxyphenyl)prop-2-en-1-amine
CID 117432746
2-(3-bromo-2,4-dimethoxyphenyl)propanoic acid
CID 84814609
(3-bromo-2,4-dimethoxyphenyl)-(2-bromofuran-3-yl)methanamine
CID 106851976
2-(3-bromo-2,4-dimethoxyphenyl)-2-fluoro-3-methylbutan-1-amine
CID 103524211
3-bromo-4-methoxy-2-propan-2-yloxybenzoic acid
CID 14276515

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2,4-dimethoxyphenyl)but-3-yn-2-amine?
The IUPAC name of 4-(3-bromo-2,4-dimethoxyphenyl)but-3-yn-2-amine (CID 103523620) is 4-(3-bromo-2,4-dimethoxyphenyl)but-3-yn-2-amine.
What is the SMILES notation for 4-(3-bromo-2,4-dimethoxyphenyl)but-3-yn-2-amine?
The canonical SMILES for 4-(3-bromo-2,4-dimethoxyphenyl)but-3-yn-2-amine is COc1ccc(C#CC(C)N)c(OC)c1Br.
What is the InChIKey of 4-(3-bromo-2,4-dimethoxyphenyl)but-3-yn-2-amine?
The InChIKey is NGFQWFSTJCMIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-8(14)4-5-9-6-7-10(15-2)11(13)12(9)16-3/h6-8H,14H2,1-3H3.
What are the key properties of 4-(3-bromo-2,4-dimethoxyphenyl)but-3-yn-2-amine?
4-(3-bromo-2,4-dimethoxyphenyl)but-3-yn-2-amine has a molecular weight of 284.15 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2,4-dimethoxyphenyl)but-3-yn-2-amine is sourced from PubChem (CID 103523620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).