(5-amino-1-benzofuran-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone

C16H20N2O3 — CID 116633745

IUPAC(5-amino-1-benzofuran-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESNc1ccc2oc(C(=O)N3CCCCCC3CO)cc2c1
InChIInChI=1S/C16H20N2O3/c17-12-5-6-14-11(8-12)9-15(21-14)16(20)18-7-3-1-2-4-13(18)10-19/h5-6,8-9,13,19H,1-4,7,10,17H2
InChIKeyHJGIQXBKMDTUMR-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.39
Rot. Bonds2

About (5-amino-1-benzofuran-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone

(5-amino-1-benzofuran-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone (PubChem CID 116633745) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (5-amino-1-benzofuran-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(5-amino-1-benzofuran-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
PubChem CID116633745
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(5-amino-1-benzofuran-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESNc1ccc2oc(C(=O)N3CCCCCC3CO)cc2c1
InChIInChI=1S/C16H20N2O3/c17-12-5-6-14-11(8-12)9-15(21-14)16(20)18-7-3-1-2-4-13(18)10-19/h5-6,8-9,13,19H,1-4,7,10,17H2
InChIKeyHJGIQXBKMDTUMR-UHFFFAOYSA-N
XLogP2.39
TPSA79.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 66261699
[2-(aminomethyl)azepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 116639875
(5-amino-1-benzofuran-2-yl)-(2-methylpyrrolidin-1-yl)methanone
CID 61101971
[2-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-1-benzofuran-2-yl)methanone
CID 112531904
(4-bromo-1-benzofuran-2-yl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 112531844
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(5-fluoro-1-benzofuran-2-yl)methanone
CID 124700748
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(5-fluoro-1-benzofuran-2-yl)methanone
CID 124702462
[2-(3-hydroxypropyl)pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 62467038
(5-amino-2-pyridinyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116633795
(4-amino-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 94007740
1-benzofuran-2-yl-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484568
(5-aminofuran-2-yl)-(2-ethylpiperidin-1-yl)methanone
CID 82344192

Frequently Asked Questions

What is the IUPAC name of (5-amino-1-benzofuran-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The IUPAC name of (5-amino-1-benzofuran-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone (CID 116633745) is (5-amino-1-benzofuran-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for (5-amino-1-benzofuran-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The canonical SMILES for (5-amino-1-benzofuran-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone is Nc1ccc2oc(C(=O)N3CCCCCC3CO)cc2c1.
What is the InChIKey of (5-amino-1-benzofuran-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The InChIKey is HJGIQXBKMDTUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c17-12-5-6-14-11(8-12)9-15(21-14)16(20)18-7-3-1-2-4-13(18)10-19/h5-6,8-9,13,19H,1-4,7,10,17H2.
What are the key properties of (5-amino-1-benzofuran-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
(5-amino-1-benzofuran-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone has a molecular weight of 288.35 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1-benzofuran-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 116633745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).