3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]butanamide

C13H18N2O3 — CID 115154322

IUPAC3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]butanamide
SMILESCC(N)CC(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H18N2O3/c1-9(14)6-13(16)15-5-4-10-2-3-11-12(7-10)18-8-17-11/h2-3,7,9H,4-6,8,14H2,1H3,(H,15,16)
InChIKeyZRKSLXQUBQJUAU-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.81
Rot. Bonds5

About 3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]butanamide

3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]butanamide (PubChem CID 115154322) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]butanamide.

Molecular Properties

Compound Name3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]butanamide
PubChem CID115154322
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]butanamide
SMILESCC(N)CC(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H18N2O3/c1-9(14)6-13(16)15-5-4-10-2-3-11-12(7-10)18-8-17-11/h2-3,7,9H,4-6,8,14H2,1H3,(H,15,16)
InChIKeyZRKSLXQUBQJUAU-UHFFFAOYSA-N
XLogP0.81
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 68690999
N'-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanediamide
CID 173077983
3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanamide
CID 115153791
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
CID 115167361
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide
CID 115158021
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)propanamide
CID 18159601
3-amino-N-[2-(3,4-dimethylphenyl)ethyl]butanamide
CID 115154307
(2R)-2-amino-N-[3-(1,3-benzodioxol-5-yl)propyl]propanamide
CID 14620802
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-methylbutylsulfanyl)acetamide
CID 86836449
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butanamide
CID 115154170
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)-3-methylbutanamide
CID 46520896
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-tert-butylsulfanylacetamide
CID 35371796

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]butanamide?
The IUPAC name of 3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]butanamide (CID 115154322) is 3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]butanamide.
What is the SMILES notation for 3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]butanamide?
The canonical SMILES for 3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]butanamide is CC(N)CC(=O)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]butanamide?
The InChIKey is ZRKSLXQUBQJUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(14)6-13(16)15-5-4-10-2-3-11-12(7-10)18-8-17-11/h2-3,7,9H,4-6,8,14H2,1H3,(H,15,16).
What are the key properties of 3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]butanamide?
3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]butanamide has a molecular weight of 250.30 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]butanamide is sourced from PubChem (CID 115154322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).