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

C13H18N2O3 — CID 115153791

IUPAC3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanamide
SMILESCC(CN)C(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H18N2O3/c1-9(7-14)13(16)15-5-4-10-2-3-11-12(6-10)18-8-17-11/h2-3,6,9H,4-5,7-8,14H2,1H3,(H,15,16)
InChIKeyKVHQIMNJYGLLCN-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.67
Rot. Bonds5

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

3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanamide (PubChem CID 115153791) 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]-2-methylpropanamide.

Molecular Properties

Compound Name3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanamide
PubChem CID115153791
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanamide
SMILESCC(CN)C(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H18N2O3/c1-9(7-14)13(16)15-5-4-10-2-3-11-12(6-10)18-8-17-11/h2-3,6,9H,4-5,7-8,14H2,1H3,(H,15,16)
InChIKeyKVHQIMNJYGLLCN-UHFFFAOYSA-N
XLogP0.67
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 ≤ 50.67
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
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)propanamide
CID 18159601
3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]butanamide
CID 115154322
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)-3-methylbutanamide
CID 46520896
(2R)-2-amino-N-[3-(1,3-benzodioxol-5-yl)propyl]propanamide
CID 14620802
methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate
CID 14564794
3-amino-2-methyl-N-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 115153778
N-[1-[2-(1,3-benzodioxol-5-yl)ethylamino]-1-oxopropan-2-yl]benzamide
CID 18159582
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
CID 115167361
methyl 3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111380470
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 114897255

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanamide?
The IUPAC name of 3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanamide (CID 115153791) is 3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanamide.
What is the SMILES notation for 3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanamide?
The canonical SMILES for 3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanamide is CC(CN)C(=O)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanamide?
The InChIKey is KVHQIMNJYGLLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(7-14)13(16)15-5-4-10-2-3-11-12(6-10)18-8-17-11/h2-3,6,9H,4-5,7-8,14H2,1H3,(H,15,16).
What are the key properties of 3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanamide?
3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanamide has a molecular weight of 250.30 g/mol, XLogP of 0.67, 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]-2-methylpropanamide is sourced from PubChem (CID 115153791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).