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

C17H21NO2 — CID 114736859

IUPAC[2-(aminomethyl)cyclohexyl]-(5-methyl-1-benzofuran-2-yl)methanone
SMILESCc1ccc2oc(C(=O)C3CCCCC3CN)cc2c1
InChIInChI=1S/C17H21NO2/c1-11-6-7-15-13(8-11)9-16(20-15)17(19)14-5-3-2-4-12(14)10-18/h6-9,12,14H,2-5,10,18H2,1H3
InChIKeyLIBKKLCHPDXAPD-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.69
Rot. Bonds3

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

[2-(aminomethyl)cyclohexyl]-(5-methyl-1-benzofuran-2-yl)methanone (PubChem CID 114736859) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is [2-(aminomethyl)cyclohexyl]-(5-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)cyclohexyl]-(5-methyl-1-benzofuran-2-yl)methanone
PubChem CID114736859
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name[2-(aminomethyl)cyclohexyl]-(5-methyl-1-benzofuran-2-yl)methanone
SMILESCc1ccc2oc(C(=O)C3CCCCC3CN)cc2c1
InChIInChI=1S/C17H21NO2/c1-11-6-7-15-13(8-11)9-16(20-15)17(19)14-5-3-2-4-12(14)10-18/h6-9,12,14H,2-5,10,18H2,1H3
InChIKeyLIBKKLCHPDXAPD-UHFFFAOYSA-N
XLogP3.69
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)cyclohexyl]-(5-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [2-(aminomethyl)cyclohexyl]-(5-methyl-1-benzofuran-2-yl)methanone (CID 114736859) is [2-(aminomethyl)cyclohexyl]-(5-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [2-(aminomethyl)cyclohexyl]-(5-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [2-(aminomethyl)cyclohexyl]-(5-methyl-1-benzofuran-2-yl)methanone is Cc1ccc2oc(C(=O)C3CCCCC3CN)cc2c1.
What is the InChIKey of [2-(aminomethyl)cyclohexyl]-(5-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is LIBKKLCHPDXAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-11-6-7-15-13(8-11)9-16(20-15)17(19)14-5-3-2-4-12(14)10-18/h6-9,12,14H,2-5,10,18H2,1H3.
What are the key properties of [2-(aminomethyl)cyclohexyl]-(5-methyl-1-benzofuran-2-yl)methanone?
[2-(aminomethyl)cyclohexyl]-(5-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 271.36 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)cyclohexyl]-(5-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 114736859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).