3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpropanehydrazide

C12H17N3O3 — CID 116849196

IUPAC3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpropanehydrazide
SMILESCN(N)C(=O)CC(N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H17N3O3/c1-15(14)12(16)7-9(13)8-2-3-10-11(6-8)18-5-4-17-10/h2-3,6,9H,4-5,7,13-14H2,1H3
InChIKeyGJEVCZRWYJPXEN-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.18
Rot. Bonds3

About 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpropanehydrazide

3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpropanehydrazide (PubChem CID 116849196) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpropanehydrazide.

Molecular Properties

Compound Name3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpropanehydrazide
PubChem CID116849196
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpropanehydrazide
SMILESCN(N)C(=O)CC(N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H17N3O3/c1-15(14)12(16)7-9(13)8-2-3-10-11(6-8)18-5-4-17-10/h2-3,6,9H,4-5,7,13-14H2,1H3
InChIKeyGJEVCZRWYJPXEN-UHFFFAOYSA-N
XLogP0.18
TPSA90.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate
CID 3560607
3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 43144969
(2S,4S)-2,4-diamino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 129462959
methyl 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoate
CID 60861818
ethyl 6-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate
CID 60861991
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfinylethanamine
CID 64655817
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethane-1,2-diamine;hydrochloride
CID 171226605
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-amine
CID 62790727
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethoxy)ethanamine
CID 43183932
2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 4625672
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 28979698
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutane-1,3-diamine
CID 116933523

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpropanehydrazide?
The IUPAC name of 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpropanehydrazide (CID 116849196) is 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpropanehydrazide.
What is the SMILES notation for 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpropanehydrazide?
The canonical SMILES for 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpropanehydrazide is CN(N)C(=O)CC(N)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpropanehydrazide?
The InChIKey is GJEVCZRWYJPXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-15(14)12(16)7-9(13)8-2-3-10-11(6-8)18-5-4-17-10/h2-3,6,9H,4-5,7,13-14H2,1H3.
What are the key properties of 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpropanehydrazide?
3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpropanehydrazide has a molecular weight of 251.29 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpropanehydrazide is sourced from PubChem (CID 116849196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).