4-(7-chloro-1-benzofuran-2-yl)but-3-yn-1-amine

C12H10ClNO — CID 114731607

IUPAC4-(7-chloro-1-benzofuran-2-yl)but-3-yn-1-amine
SMILESNCCC#Cc1cc2cccc(Cl)c2o1
InChIInChI=1S/C12H10ClNO/c13-11-6-3-4-9-8-10(15-12(9)11)5-1-2-7-14/h3-4,6,8H,2,7,14H2
InChIKeySLXSHZAJKPGLDN-UHFFFAOYSA-N
MW219.67 g/mol
LogP2.79
Rot. Bonds1

About 4-(7-chloro-1-benzofuran-2-yl)but-3-yn-1-amine

4-(7-chloro-1-benzofuran-2-yl)but-3-yn-1-amine (PubChem CID 114731607) has the molecular formula C12H10ClNO and a molecular weight of 219.67 g/mol. Its IUPAC name is 4-(7-chloro-1-benzofuran-2-yl)but-3-yn-1-amine.

Molecular Properties

Compound Name4-(7-chloro-1-benzofuran-2-yl)but-3-yn-1-amine
PubChem CID114731607
Molecular FormulaC12H10ClNO
Molecular Weight219.67 g/mol
Exact Mass219.05
IUPAC Name4-(7-chloro-1-benzofuran-2-yl)but-3-yn-1-amine
SMILESNCCC#Cc1cc2cccc(Cl)c2o1
InChIInChI=1S/C12H10ClNO/c13-11-6-3-4-9-8-10(15-12(9)11)5-1-2-7-14/h3-4,6,8H,2,7,14H2
InChIKeySLXSHZAJKPGLDN-UHFFFAOYSA-N
XLogP2.79
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.67
LogP ≤ 52.79
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-(7-chloro-1-benzofuran-2-yl)pent-4-yn-1-ol
CID 114731532
(7-chloro-1-benzofuran-2-yl)methanamine
CID 65441087
4-amino-1-(7-chloro-1-benzofuran-2-yl)butan-1-one
CID 114736248
1-(7-chloro-1-benzofuran-2-yl)-2-(4-chlorophenyl)ethanamine
CID 114727608
1-(7-chloro-1-benzofuran-2-yl)propan-2-amine
CID 114735430
7-chloro-2-(isocyanomethyl)-1-benzofuran
CID 83484072
(7-chloro-1-benzofuran-2-yl)-(2,6-dichlorophenyl)methanamine
CID 105048440
7-chloro-1-benzofuran-2-sulfonamide
CID 114733064
[3-(7-chloro-1-benzofuran-2-yl)-4-fluorophenyl]methanamine
CID 114732565
1-(7-chloro-1-benzofuran-2-yl)-2,2-difluoroethanamine
CID 103517192
[4-(7-chloro-1-benzofuran-2-yl)thiophen-2-yl]methanamine
CID 114732018
3-(7-chloro-1-benzofuran-2-yl)propanal
CID 114733142

Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-1-benzofuran-2-yl)but-3-yn-1-amine?
The IUPAC name of 4-(7-chloro-1-benzofuran-2-yl)but-3-yn-1-amine (CID 114731607) is 4-(7-chloro-1-benzofuran-2-yl)but-3-yn-1-amine.
What is the SMILES notation for 4-(7-chloro-1-benzofuran-2-yl)but-3-yn-1-amine?
The canonical SMILES for 4-(7-chloro-1-benzofuran-2-yl)but-3-yn-1-amine is NCCC#Cc1cc2cccc(Cl)c2o1.
What is the InChIKey of 4-(7-chloro-1-benzofuran-2-yl)but-3-yn-1-amine?
The InChIKey is SLXSHZAJKPGLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO/c13-11-6-3-4-9-8-10(15-12(9)11)5-1-2-7-14/h3-4,6,8H,2,7,14H2.
What are the key properties of 4-(7-chloro-1-benzofuran-2-yl)but-3-yn-1-amine?
4-(7-chloro-1-benzofuran-2-yl)but-3-yn-1-amine has a molecular weight of 219.67 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-1-benzofuran-2-yl)but-3-yn-1-amine is sourced from PubChem (CID 114731607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).