[2-(aminomethyl)azepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone

C17H22N2O2 — CID 116639875

IUPAC[2-(aminomethyl)azepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
SMILESCc1ccc2oc(C(=O)N3CCCCCC3CN)cc2c1
InChIInChI=1S/C17H22N2O2/c1-12-6-7-15-13(9-12)10-16(21-15)17(20)19-8-4-2-3-5-14(19)11-18/h6-7,9-10,14H,2-5,8,11,18H2,1H3
InChIKeyOXCSFFGEQMYLNC-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.08
Rot. Bonds2

About [2-(aminomethyl)azepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone

[2-(aminomethyl)azepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone (PubChem CID 116639875) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is [2-(aminomethyl)azepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)azepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
PubChem CID116639875
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name[2-(aminomethyl)azepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
SMILESCc1ccc2oc(C(=O)N3CCCCCC3CN)cc2c1
InChIInChI=1S/C17H22N2O2/c1-12-6-7-15-13(9-12)10-16(21-15)17(20)19-8-4-2-3-5-14(19)11-18/h6-7,9-10,14H,2-5,8,11,18H2,1H3
InChIKeyOXCSFFGEQMYLNC-UHFFFAOYSA-N
XLogP3.08
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 66261699
[2-(3-hydroxypropyl)pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 62467038
[(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-(aminomethyl)pyrrolidin-1-yl]-(5,6-dimethyl-1-benzofuran-2-yl)methanone;hydrochloride
CID 119631264
[2-(aminomethyl)piperidin-1-yl]-(5-methylfuro[3,2-b]pyridin-2-yl)methanone;dihydrochloride
CID 119469805
(5-amino-1-benzofuran-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116633745
(5-methyl-1-benzofuran-2-yl)-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone
CID 94808587
[2-(aminomethyl)azepan-1-yl]-(2,4-dimethylphenyl)methanone
CID 116639963
[2-(aminomethyl)azepan-1-yl]-(5-methylfuran-2-yl)methanone
CID 116639926
[2-(aminomethyl)pyrrolidin-1-yl]-(5-methylfuro[3,2-b]pyridin-2-yl)methanone
CID 119634678
[2-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-1-benzofuran-2-yl)methanone
CID 112531904

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)azepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [2-(aminomethyl)azepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone (CID 116639875) is [2-(aminomethyl)azepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [2-(aminomethyl)azepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [2-(aminomethyl)azepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone is Cc1ccc2oc(C(=O)N3CCCCCC3CN)cc2c1.
What is the InChIKey of [2-(aminomethyl)azepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is OXCSFFGEQMYLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-12-6-7-15-13(9-12)10-16(21-15)17(20)19-8-4-2-3-5-14(19)11-18/h6-7,9-10,14H,2-5,8,11,18H2,1H3.
What are the key properties of [2-(aminomethyl)azepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone?
[2-(aminomethyl)azepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 286.38 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)azepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 116639875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).