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

C13H25ClN2O2 — CID 119822199

IUPACN-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-(methylamino)butanamide;hydrochloride
SMILESCNCCCC(=O)NC1CCCC2OCCC12.Cl
InChIInChI=1S/C13H24N2O2.ClH/c1-14-8-3-6-13(16)15-11-4-2-5-12-10(11)7-9-17-12;/h10-12,14H,2-9H2,1H3,(H,15,16);1H
InChIKeyWJOCXKAHYZOAKO-UHFFFAOYSA-N
MW276.81 g/mol
LogP1.48
Rot. Bonds5

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

N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-(methylamino)butanamide;hydrochloride (PubChem CID 119822199) has the molecular formula C13H25ClN2O2 and a molecular weight of 276.81 g/mol. Its IUPAC name is N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-(methylamino)butanamide;hydrochloride.

Molecular Properties

Compound NameN-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-(methylamino)butanamide;hydrochloride
PubChem CID119822199
Molecular FormulaC13H25ClN2O2
Molecular Weight276.81 g/mol
Exact Mass276.16
IUPAC NameN-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-(methylamino)butanamide;hydrochloride
SMILESCNCCCC(=O)NC1CCCC2OCCC12.Cl
InChIInChI=1S/C13H24N2O2.ClH/c1-14-8-3-6-13(16)15-11-4-2-5-12-10(11)7-9-17-12;/h10-12,14H,2-9H2,1H3,(H,15,16);1H
InChIKeyWJOCXKAHYZOAKO-UHFFFAOYSA-N
XLogP1.48
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.81
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-aminobutanamide;hydrochloride
CID 119345592
2-[4-(methylamino)butanoylamino]cyclopentane-1-carboxylic acid
CID 64814365
N-(2-cyanocyclopentyl)-4-(methylamino)butanamide
CID 62961468
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-(methylamino)butan-1-one;hydrochloride
CID 119742310
1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(cyclopropylmethoxy)propyl]urea
CID 97068596
N-(2,4-dimethylcyclohexyl)-4-(methylamino)butanamide;hydrochloride
CID 119784936
4-(methylamino)-N-(3-methylcyclohexyl)butanamide;hydrochloride
CID 119716283
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)piperidine-2-carboxamide;hydrochloride
CID 119345560
1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
CID 100897904
tert-butyl N-[(4S,4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate
CID 160939669
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)pyrrolidine-2-carboxamide
CID 119345577
4-(methylamino)-N-(thian-4-yl)butanamide;hydrochloride
CID 119765675

Frequently Asked Questions

What is the IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-(methylamino)butanamide;hydrochloride?
The IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-(methylamino)butanamide;hydrochloride (CID 119822199) is N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-(methylamino)butanamide;hydrochloride.
What is the SMILES notation for N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-(methylamino)butanamide;hydrochloride?
The canonical SMILES for N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-(methylamino)butanamide;hydrochloride is CNCCCC(=O)NC1CCCC2OCCC12.Cl.
What is the InChIKey of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-(methylamino)butanamide;hydrochloride?
The InChIKey is WJOCXKAHYZOAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2.ClH/c1-14-8-3-6-13(16)15-11-4-2-5-12-10(11)7-9-17-12;/h10-12,14H,2-9H2,1H3,(H,15,16);1H.
What are the key properties of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-(methylamino)butanamide;hydrochloride?
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-(methylamino)butanamide;hydrochloride has a molecular weight of 276.81 g/mol, XLogP of 1.48, 5 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-(methylamino)butanamide;hydrochloride is sourced from PubChem (CID 119822199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).