N-(1-benzofuran-3-ylmethyl)but-3-yn-2-amine

C13H13NO — CID 114414908

IUPACN-(1-benzofuran-3-ylmethyl)but-3-yn-2-amine
SMILESC#CC(C)NCc1coc2ccccc12
InChIInChI=1S/C13H13NO/c1-3-10(2)14-8-11-9-15-13-7-5-4-6-12(11)13/h1,4-7,9-10,14H,8H2,2H3
InChIKeyHEAFRBDNBJXFTQ-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.54
Rot. Bonds3

About N-(1-benzofuran-3-ylmethyl)but-3-yn-2-amine

N-(1-benzofuran-3-ylmethyl)but-3-yn-2-amine (PubChem CID 114414908) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is N-(1-benzofuran-3-ylmethyl)but-3-yn-2-amine.

Molecular Properties

Compound NameN-(1-benzofuran-3-ylmethyl)but-3-yn-2-amine
PubChem CID114414908
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC NameN-(1-benzofuran-3-ylmethyl)but-3-yn-2-amine
SMILESC#CC(C)NCc1coc2ccccc12
InChIInChI=1S/C13H13NO/c1-3-10(2)14-8-11-9-15-13-7-5-4-6-12(11)13/h1,4-7,9-10,14H,8H2,2H3
InChIKeyHEAFRBDNBJXFTQ-UHFFFAOYSA-N
XLogP2.54
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.54
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

2-(1-benzofuran-3-ylmethylamino)propanenitrile
CID 115130217
N-(1-benzofuran-3-ylmethyl)pent-4-yn-2-amine
CID 115750447
N-(1-benzofuran-3-ylmethyl)but-3-en-2-amine
CID 115750474
(1R)-N-(1-benzofuran-3-ylmethyl)-1-(4-bromophenyl)ethanamine
CID 81354686
N-(1-benzofuran-3-ylmethyl)-1-phenylpropan-2-amine
CID 80700525
N-(1-benzofuran-3-ylmethyl)-1-cyclopropylethanamine
CID 79690307
N-(1-benzofuran-3-ylmethyl)-1-pyrrolidin-1-ylpropan-2-amine
CID 80701226
2-N-(1-benzofuran-3-ylmethyl)-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 80701303
N-(1-benzofuran-3-ylmethyl)-1,1-dicyclopropylmethanamine
CID 80700753
N-(1-benzofuran-3-ylmethyl)-4-methylsulfanylbutan-2-amine
CID 115750426
(1R)-N-(1-benzofuran-3-ylmethyl)-1-pyridin-3-ylethanamine
CID 81404411
N-(1-benzofuran-3-ylmethyl)octan-2-amine
CID 80700860

Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-3-ylmethyl)but-3-yn-2-amine?
The IUPAC name of N-(1-benzofuran-3-ylmethyl)but-3-yn-2-amine (CID 114414908) is N-(1-benzofuran-3-ylmethyl)but-3-yn-2-amine.
What is the SMILES notation for N-(1-benzofuran-3-ylmethyl)but-3-yn-2-amine?
The canonical SMILES for N-(1-benzofuran-3-ylmethyl)but-3-yn-2-amine is C#CC(C)NCc1coc2ccccc12.
What is the InChIKey of N-(1-benzofuran-3-ylmethyl)but-3-yn-2-amine?
The InChIKey is HEAFRBDNBJXFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-3-10(2)14-8-11-9-15-13-7-5-4-6-12(11)13/h1,4-7,9-10,14H,8H2,2H3.
What are the key properties of N-(1-benzofuran-3-ylmethyl)but-3-yn-2-amine?
N-(1-benzofuran-3-ylmethyl)but-3-yn-2-amine has a molecular weight of 199.25 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-3-ylmethyl)but-3-yn-2-amine is sourced from PubChem (CID 114414908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).