4-(5-chloro-1-benzofuran-2-yl)but-3-yn-2-amine

C12H10ClNO — CID 114731587

IUPAC4-(5-chloro-1-benzofuran-2-yl)but-3-yn-2-amine
SMILESCC(N)C#Cc1cc2cc(Cl)ccc2o1
InChIInChI=1S/C12H10ClNO/c1-8(14)2-4-11-7-9-6-10(13)3-5-12(9)15-11/h3,5-8H,14H2,1H3
InChIKeyAOXMDKATCOZLHX-UHFFFAOYSA-N
MW219.67 g/mol
LogP2.78
Rot. Bonds

About 4-(5-chloro-1-benzofuran-2-yl)but-3-yn-2-amine

4-(5-chloro-1-benzofuran-2-yl)but-3-yn-2-amine (PubChem CID 114731587) has the molecular formula C12H10ClNO and a molecular weight of 219.67 g/mol. Its IUPAC name is 4-(5-chloro-1-benzofuran-2-yl)but-3-yn-2-amine.

Molecular Properties

Compound Name4-(5-chloro-1-benzofuran-2-yl)but-3-yn-2-amine
PubChem CID114731587
Molecular FormulaC12H10ClNO
Molecular Weight219.67 g/mol
Exact Mass219.05
IUPAC Name4-(5-chloro-1-benzofuran-2-yl)but-3-yn-2-amine
SMILESCC(N)C#Cc1cc2cc(Cl)ccc2o1
InChIInChI=1S/C12H10ClNO/c1-8(14)2-4-11-7-9-6-10(13)3-5-12(9)15-11/h3,5-8H,14H2,1H3
InChIKeyAOXMDKATCOZLHX-UHFFFAOYSA-N
XLogP2.78
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.67
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(3-chloroprop-1-ynyl)-1-benzofuran
CID 114731545
4-(5-chloro-1-benzofuran-2-yl)but-3-yn-1-ol
CID 114731521
2-(1-bromoethyl)-5-chloro-1-benzofuran
CID 70533490
2-(3-bromobutan-2-yl)-5-chloro-1-benzofuran
CID 114732842
(2R)-4-(4-chlorophenyl)but-3-yn-2-amine
CID 58952384
1-(5-chloro-1-benzofuran-2-yl)-2,2-diethoxyethanamine
CID 114729832
1-(5-chloro-1-benzofuran-2-yl)-2-propan-2-yloxyethanol
CID 105129479
5-chloro-2-iodo-1-benzofuran
CID 147151831
5-chloro-2-(3-chloro-2-methylpropyl)-1-benzofuran
CID 114733936
(5-chloro-1-benzofuran-2-yl)-(4-propan-2-ylphenyl)methanol
CID 114723424
[1-(5-chloro-1-benzofuran-2-yl)-2-methylpentyl]hydrazine
CID 105338554
[1-(5-chloro-1-benzofuran-2-yl)-2,2-diethoxyethyl]hydrazine
CID 105246260

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1-benzofuran-2-yl)but-3-yn-2-amine?
The IUPAC name of 4-(5-chloro-1-benzofuran-2-yl)but-3-yn-2-amine (CID 114731587) is 4-(5-chloro-1-benzofuran-2-yl)but-3-yn-2-amine.
What is the SMILES notation for 4-(5-chloro-1-benzofuran-2-yl)but-3-yn-2-amine?
The canonical SMILES for 4-(5-chloro-1-benzofuran-2-yl)but-3-yn-2-amine is CC(N)C#Cc1cc2cc(Cl)ccc2o1.
What is the InChIKey of 4-(5-chloro-1-benzofuran-2-yl)but-3-yn-2-amine?
The InChIKey is AOXMDKATCOZLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO/c1-8(14)2-4-11-7-9-6-10(13)3-5-12(9)15-11/h3,5-8H,14H2,1H3.
What are the key properties of 4-(5-chloro-1-benzofuran-2-yl)but-3-yn-2-amine?
4-(5-chloro-1-benzofuran-2-yl)but-3-yn-2-amine has a molecular weight of 219.67 g/mol, XLogP of 2.78, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1-benzofuran-2-yl)but-3-yn-2-amine is sourced from PubChem (CID 114731587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).