N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]pent-3-yn-1-amine

C16H21NO2 — CID 116643112

IUPACN-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]pent-3-yn-1-amine
SMILESCC#CCCNCc1cc2c(cc1OC)CC(C)O2
InChIInChI=1S/C16H21NO2/c1-4-5-6-7-17-11-14-10-16-13(8-12(2)19-16)9-15(14)18-3/h9-10,12,17H,6-8,11H2,1-3H3
InChIKeyGWRYXGBHFKFQLU-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.52
Rot. Bonds5

About N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]pent-3-yn-1-amine

N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]pent-3-yn-1-amine (PubChem CID 116643112) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]pent-3-yn-1-amine.

Molecular Properties

Compound NameN-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]pent-3-yn-1-amine
PubChem CID116643112
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC NameN-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]pent-3-yn-1-amine
SMILESCC#CCCNCc1cc2c(cc1OC)CC(C)O2
InChIInChI=1S/C16H21NO2/c1-4-5-6-7-17-11-14-10-16-13(8-12(2)19-16)9-15(14)18-3/h9-10,12,17H,6-8,11H2,1-3H3
InChIKeyGWRYXGBHFKFQLU-UHFFFAOYSA-N
XLogP2.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-yn-1-amine
CID 78910545
2-cyclopentyl-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]ethanamine
CID 115280469
3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]propanoic acid
CID 115349492
3-ethoxy-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propan-1-amine
CID 78910435
1-[[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]methyl]cyclopentan-1-ol
CID 78954759
3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-N,N-dimethylpropanamide
CID 78989547
2-(2,2-difluoroethoxy)-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]ethanamine
CID 103081100
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]but-2-ynamide
CID 166405428
3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-2-methylpropanenitrile
CID 115349644
2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]acetamide
CID 78911544
1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-pent-3-ynylethane-1,2-diamine
CID 116643404
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 103744587

Frequently Asked Questions

What is the IUPAC name of N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]pent-3-yn-1-amine?
The IUPAC name of N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]pent-3-yn-1-amine (CID 116643112) is N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]pent-3-yn-1-amine.
What is the SMILES notation for N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]pent-3-yn-1-amine?
The canonical SMILES for N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]pent-3-yn-1-amine is CC#CCCNCc1cc2c(cc1OC)CC(C)O2.
What is the InChIKey of N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]pent-3-yn-1-amine?
The InChIKey is GWRYXGBHFKFQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-4-5-6-7-17-11-14-10-16-13(8-12(2)19-16)9-15(14)18-3/h9-10,12,17H,6-8,11H2,1-3H3.
What are the key properties of N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]pent-3-yn-1-amine?
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]pent-3-yn-1-amine has a molecular weight of 259.35 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]pent-3-yn-1-amine is sourced from PubChem (CID 116643112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).