2-(1,3-benzodioxol-4-yl)octanamide;hydrochloride

C15H22ClNO3 — CID 139684216

IUPAC2-(1,3-benzodioxol-4-yl)octanamide;hydrochloride
SMILESCCCCCCC(C(N)=O)c1cccc2c1OCO2.Cl
InChIInChI=1S/C15H21NO3.ClH/c1-2-3-4-5-7-12(15(16)17)11-8-6-9-13-14(11)19-10-18-13;/h6,8-9,12H,2-5,7,10H2,1H3,(H2,16,17);1H
InChIKeyHUHWGIFEKFQTIQ-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.38
Rot. Bonds7

About 2-(1,3-benzodioxol-4-yl)octanamide;hydrochloride

2-(1,3-benzodioxol-4-yl)octanamide;hydrochloride (PubChem CID 139684216) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-4-yl)octanamide;hydrochloride.

Molecular Properties

Compound Name2-(1,3-benzodioxol-4-yl)octanamide;hydrochloride
PubChem CID139684216
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Name2-(1,3-benzodioxol-4-yl)octanamide;hydrochloride
SMILESCCCCCCC(C(N)=O)c1cccc2c1OCO2.Cl
InChIInChI=1S/C15H21NO3.ClH/c1-2-3-4-5-7-12(15(16)17)11-8-6-9-13-14(11)19-10-18-13;/h6,8-9,12H,2-5,7,10H2,1H3,(H2,16,17);1H
InChIKeyHUHWGIFEKFQTIQ-UHFFFAOYSA-N
XLogP3.38
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-4-yl)octanoic acid
CID 54473866
2-(2-aminophenyl)octanamide
CID 141183798
ethyl N-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]carbamate
CID 54392650
N-octan-2-yl-1,3-benzodioxole-4-carboxamide
CID 55859305
ethyl (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2-fluoropropanoate;hydrochloride
CID 171244023
2-[6-(1H-imidazol-2-yl)-1,3-benzodioxol-4-yl]heptanamide
CID 18975542
3-(1,3-benzodioxol-4-yl)-N-[2,6-di(propan-2-yl)phenyl]octanamide
CID 15295098
(3R)-3-(1,3-benzodioxol-4-yl)-N-[2,6-di(propan-2-yl)phenyl]octanamide
CID 54260913
(2R)-2-(1,3-benzodioxol-4-yl)-3-hydroxypropanoic acid
CID 57281930
(1R)-1-(1,3-benzodioxol-4-yl)propan-1-amine;hydrochloride
CID 171205176
2-(2,3-dimethoxyphenyl)octanamide
CID 139684199
3-(1,3-benzodioxol-4-yl)-2-methylidenepentan-1-amine
CID 67852886

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-4-yl)octanamide;hydrochloride?
The IUPAC name of 2-(1,3-benzodioxol-4-yl)octanamide;hydrochloride (CID 139684216) is 2-(1,3-benzodioxol-4-yl)octanamide;hydrochloride.
What is the SMILES notation for 2-(1,3-benzodioxol-4-yl)octanamide;hydrochloride?
The canonical SMILES for 2-(1,3-benzodioxol-4-yl)octanamide;hydrochloride is CCCCCCC(C(N)=O)c1cccc2c1OCO2.Cl.
What is the InChIKey of 2-(1,3-benzodioxol-4-yl)octanamide;hydrochloride?
The InChIKey is HUHWGIFEKFQTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3.ClH/c1-2-3-4-5-7-12(15(16)17)11-8-6-9-13-14(11)19-10-18-13;/h6,8-9,12H,2-5,7,10H2,1H3,(H2,16,17);1H.
What are the key properties of 2-(1,3-benzodioxol-4-yl)octanamide;hydrochloride?
2-(1,3-benzodioxol-4-yl)octanamide;hydrochloride has a molecular weight of 299.80 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-4-yl)octanamide;hydrochloride is sourced from PubChem (CID 139684216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).