3-(1,3-benzodioxol-4-ylmethylamino)butanamide

C12H16N2O3 — CID 115676498

IUPAC3-(1,3-benzodioxol-4-ylmethylamino)butanamide
SMILESCC(CC(N)=O)NCc1cccc2c1OCO2
InChIInChI=1S/C12H16N2O3/c1-8(5-11(13)15)14-6-9-3-2-4-10-12(9)17-7-16-10/h2-4,8,14H,5-7H2,1H3,(H2,13,15)
InChIKeyMZOKMEXSQWHXPR-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.77
Rot. Bonds5

About 3-(1,3-benzodioxol-4-ylmethylamino)butanamide

3-(1,3-benzodioxol-4-ylmethylamino)butanamide (PubChem CID 115676498) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-ylmethylamino)butanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-4-ylmethylamino)butanamide
PubChem CID115676498
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-(1,3-benzodioxol-4-ylmethylamino)butanamide
SMILESCC(CC(N)=O)NCc1cccc2c1OCO2
InChIInChI=1S/C12H16N2O3/c1-8(5-11(13)15)14-6-9-3-2-4-10-12(9)17-7-16-10/h2-4,8,14H,5-7H2,1H3,(H2,13,15)
InChIKeyMZOKMEXSQWHXPR-UHFFFAOYSA-N
XLogP0.77
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)butanamide
CID 115677046
(2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol
CID 93187645
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide
CID 61211159
methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanoate
CID 43723549
2-(1,3-benzodioxol-4-ylmethylamino)-3-methylbutan-1-ol
CID 79254249
N-(1,3-benzodioxol-4-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 61211918
N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine
CID 115623154
N-(1,3-benzodioxol-4-ylmethyl)-2-(butan-2-ylamino)acetamide
CID 61212289
N-(1,3-benzodioxol-4-ylmethyl)-2-(methylamino)propanamide
CID 62638983
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylpentanamide
CID 61211349
(2S)-2-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propane-1,2-diamine
CID 104867725
(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propan-1-ol
CID 93187642

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-4-ylmethylamino)butanamide?
The IUPAC name of 3-(1,3-benzodioxol-4-ylmethylamino)butanamide (CID 115676498) is 3-(1,3-benzodioxol-4-ylmethylamino)butanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-4-ylmethylamino)butanamide?
The canonical SMILES for 3-(1,3-benzodioxol-4-ylmethylamino)butanamide is CC(CC(N)=O)NCc1cccc2c1OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-4-ylmethylamino)butanamide?
The InChIKey is MZOKMEXSQWHXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(5-11(13)15)14-6-9-3-2-4-10-12(9)17-7-16-10/h2-4,8,14H,5-7H2,1H3,(H2,13,15).
What are the key properties of 3-(1,3-benzodioxol-4-ylmethylamino)butanamide?
3-(1,3-benzodioxol-4-ylmethylamino)butanamide has a molecular weight of 236.27 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-4-ylmethylamino)butanamide is sourced from PubChem (CID 115676498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).