N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-yn-2-amine

C15H19NO — CID 114415329

IUPACN-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-yn-2-amine
SMILESC#CC(C)NCc1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C15H19NO/c1-5-11(2)16-10-12-6-7-14-13(8-12)9-15(3,4)17-14/h1,6-8,11,16H,9-10H2,2-4H3
InChIKeyOSAFUZRXFXBXDJ-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.51
Rot. Bonds3

About N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-yn-2-amine

N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-yn-2-amine (PubChem CID 114415329) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-yn-2-amine.

Molecular Properties

Compound NameN-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-yn-2-amine
PubChem CID114415329
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC NameN-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-yn-2-amine
SMILESC#CC(C)NCc1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C15H19NO/c1-5-11(2)16-10-12-6-7-14-13(8-12)9-15(3,4)17-14/h1,6-8,11,16H,9-10H2,2-4H3
InChIKeyOSAFUZRXFXBXDJ-UHFFFAOYSA-N
XLogP2.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.51
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

N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-en-2-amine
CID 113254593
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylbut-3-yn-2-amine
CID 63999911
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(5-methylfuran-2-yl)ethanamine
CID 63271296
2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylbutanoic acid
CID 63271115
2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-N-methylpropanamide
CID 63270938
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]hydroxylamine
CID 82684913
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
CID 119121765
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylpropan-2-amine
CID 63270797
2-cyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine
CID 115614307
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-pyrrolidin-1-ylpropan-1-amine
CID 78943038
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-propan-2-ylpyrazol-4-amine
CID 63271073
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63612015

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-yn-2-amine?
The IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-yn-2-amine (CID 114415329) is N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-yn-2-amine.
What is the SMILES notation for N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-yn-2-amine?
The canonical SMILES for N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-yn-2-amine is C#CC(C)NCc1ccc2c(c1)CC(C)(C)O2.
What is the InChIKey of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-yn-2-amine?
The InChIKey is OSAFUZRXFXBXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-5-11(2)16-10-12-6-7-14-13(8-12)9-15(3,4)17-14/h1,6-8,11,16H,9-10H2,2-4H3.
What are the key properties of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-yn-2-amine?
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-yn-2-amine has a molecular weight of 229.32 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-yn-2-amine is sourced from PubChem (CID 114415329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).