N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-aminobutanamide;hydrochloride

C12H23ClN2O2 — CID 119345592

IUPACN-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-aminobutanamide;hydrochloride
SMILESCl.NCCCC(=O)NC1CCCC2OCCC12
InChIInChI=1S/C12H22N2O2.ClH/c13-7-2-5-12(15)14-10-3-1-4-11-9(10)6-8-16-11;/h9-11H,1-8,13H2,(H,14,15);1H
InChIKeyDBJFNEICSMMQRU-UHFFFAOYSA-N
MW262.78 g/mol
LogP1.22
Rot. Bonds4

About N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-aminobutanamide;hydrochloride

N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-aminobutanamide;hydrochloride (PubChem CID 119345592) has the molecular formula C12H23ClN2O2 and a molecular weight of 262.78 g/mol. Its IUPAC name is N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-aminobutanamide;hydrochloride.

Molecular Properties

Compound NameN-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-aminobutanamide;hydrochloride
PubChem CID119345592
Molecular FormulaC12H23ClN2O2
Molecular Weight262.78 g/mol
Exact Mass262.14
IUPAC NameN-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-aminobutanamide;hydrochloride
SMILESCl.NCCCC(=O)NC1CCCC2OCCC12
InChIInChI=1S/C12H22N2O2.ClH/c13-7-2-5-12(15)14-10-3-1-4-11-9(10)6-8-16-11;/h9-11H,1-8,13H2,(H,14,15);1H
InChIKeyDBJFNEICSMMQRU-UHFFFAOYSA-N
XLogP1.22
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-aminobutanamide;hydrochloride?
The IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-aminobutanamide;hydrochloride (CID 119345592) is N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-aminobutanamide;hydrochloride.
What is the SMILES notation for N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-aminobutanamide;hydrochloride?
The canonical SMILES for N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-aminobutanamide;hydrochloride is Cl.NCCCC(=O)NC1CCCC2OCCC12.
What is the InChIKey of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-aminobutanamide;hydrochloride?
The InChIKey is DBJFNEICSMMQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2.ClH/c13-7-2-5-12(15)14-10-3-1-4-11-9(10)6-8-16-11;/h9-11H,1-8,13H2,(H,14,15);1H.
What are the key properties of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-aminobutanamide;hydrochloride?
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-aminobutanamide;hydrochloride has a molecular weight of 262.78 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-aminobutanamide;hydrochloride is sourced from PubChem (CID 119345592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).