3-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanamide

C12H15ClN2O3 — CID 55105178

IUPAC3-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanamide
SMILESCC(CN)C(=O)Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C12H15ClN2O3/c1-7(6-14)12(16)15-9-5-11-10(4-8(9)13)17-2-3-18-11/h4-5,7H,2-3,6,14H2,1H3,(H,15,16)
InChIKeyJLIALKFAKGACIG-UHFFFAOYSA-N
MW270.72 g/mol
LogP1.64
Rot. Bonds3

About 3-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanamide

3-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanamide (PubChem CID 55105178) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 3-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanamide.

Molecular Properties

Compound Name3-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanamide
PubChem CID55105178
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name3-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanamide
SMILESCC(CN)C(=O)Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C12H15ClN2O3/c1-7(6-14)12(16)15-9-5-11-10(4-8(9)13)17-2-3-18-11/h4-5,7H,2-3,6,14H2,1H3,(H,15,16)
InChIKeyJLIALKFAKGACIG-UHFFFAOYSA-N
XLogP1.64
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-(6-chloro-1,3-benzodioxol-5-yl)-2-methylbutanamide
CID 80543534
5-amino-N-(6-chloro-1,3-benzodioxol-5-yl)-2-methylpentanamide
CID 104683888
4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496933
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanamide
CID 43548167
2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide;hydrochloride
CID 119275630
(2S)-2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide
CID 103831144
2-(aminomethyl)-N-(6-chloro-1,3-benzodioxol-5-yl)butanamide
CID 65224990
(2S)-2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylsulfanylbutanamide
CID 61155646
5-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide
CID 82847981
3-amino-N-(2-chloro-4-methylphenyl)-2-methylpropanamide
CID 62670664
N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentanamide
CID 43549090
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutanamide
CID 39820085

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanamide?
The IUPAC name of 3-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanamide (CID 55105178) is 3-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanamide.
What is the SMILES notation for 3-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanamide?
The canonical SMILES for 3-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanamide is CC(CN)C(=O)Nc1cc2c(cc1Cl)OCCO2.
What is the InChIKey of 3-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanamide?
The InChIKey is JLIALKFAKGACIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-7(6-14)12(16)15-9-5-11-10(4-8(9)13)17-2-3-18-11/h4-5,7H,2-3,6,14H2,1H3,(H,15,16).
What are the key properties of 3-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanamide?
3-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanamide has a molecular weight of 270.72 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanamide is sourced from PubChem (CID 55105178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).