1-(1-benzofuran-3-yl)-N-hex-1-yn-3-ylethane-1,2-diamine

C16H20N2O — CID 106228522

IUPAC1-(1-benzofuran-3-yl)-N-hex-1-yn-3-ylethane-1,2-diamine
SMILESC#CC(CCC)NC(CN)c1coc2ccccc12
InChIInChI=1S/C16H20N2O/c1-3-7-12(4-2)18-15(10-17)14-11-19-16-9-6-5-8-13(14)16/h2,5-6,8-9,11-12,15,18H,3,7,10,17H2,1H3
InChIKeyWJDGFUXXAACRAN-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.82
Rot. Bonds6

About 1-(1-benzofuran-3-yl)-N-hex-1-yn-3-ylethane-1,2-diamine

1-(1-benzofuran-3-yl)-N-hex-1-yn-3-ylethane-1,2-diamine (PubChem CID 106228522) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-(1-benzofuran-3-yl)-N-hex-1-yn-3-ylethane-1,2-diamine.

Molecular Properties

Compound Name1-(1-benzofuran-3-yl)-N-hex-1-yn-3-ylethane-1,2-diamine
PubChem CID106228522
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name1-(1-benzofuran-3-yl)-N-hex-1-yn-3-ylethane-1,2-diamine
SMILESC#CC(CCC)NC(CN)c1coc2ccccc12
InChIInChI=1S/C16H20N2O/c1-3-7-12(4-2)18-15(10-17)14-11-19-16-9-6-5-8-13(14)16/h2,5-6,8-9,11-12,15,18H,3,7,10,17H2,1H3
InChIKeyWJDGFUXXAACRAN-UHFFFAOYSA-N
XLogP2.82
TPSA51.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dimethoxyphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228264
N-hex-1-yn-3-yl-1-(4-methyl-3-pyridinyl)ethane-1,2-diamine
CID 114161073
1-(5-fluoro-2-methylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228115
1-(5-bromo-2-chlorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228356
1-(2-bromo-5-fluorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 114161092
1-(4-bromo-2-fluorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228390
1-(4-bromo-2-chlorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228095
1-(3,5-dimethylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228296
1-(1,3-dimethylpyrazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228337
1-(3-ethyl-1-methylpyrazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 114161042
(1S)-1-(1-benzofuran-3-yl)pentan-1-amine
CID 165356907
N-hex-1-yn-3-yl-1-[5-(2-methylcyclopropyl)furan-2-yl]ethane-1,2-diamine
CID 106228042

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-3-yl)-N-hex-1-yn-3-ylethane-1,2-diamine?
The IUPAC name of 1-(1-benzofuran-3-yl)-N-hex-1-yn-3-ylethane-1,2-diamine (CID 106228522) is 1-(1-benzofuran-3-yl)-N-hex-1-yn-3-ylethane-1,2-diamine.
What is the SMILES notation for 1-(1-benzofuran-3-yl)-N-hex-1-yn-3-ylethane-1,2-diamine?
The canonical SMILES for 1-(1-benzofuran-3-yl)-N-hex-1-yn-3-ylethane-1,2-diamine is C#CC(CCC)NC(CN)c1coc2ccccc12.
What is the InChIKey of 1-(1-benzofuran-3-yl)-N-hex-1-yn-3-ylethane-1,2-diamine?
The InChIKey is WJDGFUXXAACRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-3-7-12(4-2)18-15(10-17)14-11-19-16-9-6-5-8-13(14)16/h2,5-6,8-9,11-12,15,18H,3,7,10,17H2,1H3.
What are the key properties of 1-(1-benzofuran-3-yl)-N-hex-1-yn-3-ylethane-1,2-diamine?
1-(1-benzofuran-3-yl)-N-hex-1-yn-3-ylethane-1,2-diamine has a molecular weight of 256.35 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-3-yl)-N-hex-1-yn-3-ylethane-1,2-diamine is sourced from PubChem (CID 106228522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).