4-(1-benzofuran-5-yl)-N-methylbut-3-yn-1-amine

C13H13NO — CID 170464433

IUPAC4-(1-benzofuran-5-yl)-N-methylbut-3-yn-1-amine
SMILESCNCCC#Cc1ccc2occc2c1
InChIInChI=1S/C13H13NO/c1-14-8-3-2-4-11-5-6-13-12(10-11)7-9-15-13/h5-7,9-10,14H,3,8H2,1H3
InChIKeyVWXJPBICJNUSFL-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.39
Rot. Bonds2

About 4-(1-benzofuran-5-yl)-N-methylbut-3-yn-1-amine

4-(1-benzofuran-5-yl)-N-methylbut-3-yn-1-amine (PubChem CID 170464433) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-(1-benzofuran-5-yl)-N-methylbut-3-yn-1-amine.

Molecular Properties

Compound Name4-(1-benzofuran-5-yl)-N-methylbut-3-yn-1-amine
PubChem CID170464433
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name4-(1-benzofuran-5-yl)-N-methylbut-3-yn-1-amine
SMILESCNCCC#Cc1ccc2occc2c1
InChIInChI=1S/C13H13NO/c1-14-8-3-2-4-11-5-6-13-12(10-11)7-9-15-13/h5-7,9-10,14H,3,8H2,1H3
InChIKeyVWXJPBICJNUSFL-UHFFFAOYSA-N
XLogP2.39
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(methylamino)but-1-ynyl]naphthalen-2-amine
CID 170465057
4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine
CID 170463870
2-(1-benzofuran-5-yl)-N-methylethanamine
CID 168924293
4-[4-(methylamino)but-1-ynyl]phenol
CID 170463741
N-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-yn-1-amine
CID 170464790
N-methyl-3-[4-(methylamino)but-1-ynyl]aniline
CID 170464030
[4-[4-(methylamino)but-1-ynyl]phenyl]methanol
CID 170463909
4-(2,6-difluoro-4-pyridinyl)-N-methylbut-3-yn-1-amine
CID 170465388
4-(2-methoxy-4-pyridinyl)-N-methylbut-3-yn-1-amine
CID 164653647
4-[4-(methylamino)but-1-ynyl]pyridine-2-carboxylic acid
CID 170464379
2-[2-fluoro-5-[4-(methylamino)but-1-ynyl]phenyl]acetic acid
CID 170464819
4-(3H-benzimidazol-5-yl)-N-methylbut-3-yn-1-amine
CID 170464446

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-5-yl)-N-methylbut-3-yn-1-amine?
The IUPAC name of 4-(1-benzofuran-5-yl)-N-methylbut-3-yn-1-amine (CID 170464433) is 4-(1-benzofuran-5-yl)-N-methylbut-3-yn-1-amine.
What is the SMILES notation for 4-(1-benzofuran-5-yl)-N-methylbut-3-yn-1-amine?
The canonical SMILES for 4-(1-benzofuran-5-yl)-N-methylbut-3-yn-1-amine is CNCCC#Cc1ccc2occc2c1.
What is the InChIKey of 4-(1-benzofuran-5-yl)-N-methylbut-3-yn-1-amine?
The InChIKey is VWXJPBICJNUSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-14-8-3-2-4-11-5-6-13-12(10-11)7-9-15-13/h5-7,9-10,14H,3,8H2,1H3.
What are the key properties of 4-(1-benzofuran-5-yl)-N-methylbut-3-yn-1-amine?
4-(1-benzofuran-5-yl)-N-methylbut-3-yn-1-amine has a molecular weight of 199.25 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-5-yl)-N-methylbut-3-yn-1-amine is sourced from PubChem (CID 170464433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).