1-amino-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine

C12H18N4O2 — CID 116510665

IUPAC1-amino-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NN)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H18N4O2/c1-14-12(16-13)15-5-4-9-2-3-10-11(8-9)18-7-6-17-10/h2-3,8H,4-7,13H2,1H3,(H2,14,15,16)
InChIKeyKTXAAPOOGZIEIT-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.04
Rot. Bonds3

About 1-amino-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine

1-amino-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine (PubChem CID 116510665) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-amino-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-amino-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine
PubChem CID116510665
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name1-amino-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NN)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H18N4O2/c1-14-12(16-13)15-5-4-9-2-3-10-11(8-9)18-7-6-17-10/h2-3,8H,4-7,13H2,1H3,(H2,14,15,16)
InChIKeyKTXAAPOOGZIEIT-UHFFFAOYSA-N
XLogP0.04
TPSA80.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119131385
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941409
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110949286
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
1-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propan-2-ylguanidine
CID 116512106
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111274523
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine
CID 111379227
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111274551
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 110933628
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine
CID 110954420
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111214767
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111380119

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-amino-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine (CID 116510665) is 1-amino-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-amino-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-amino-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine is C/N=C(\NN)NCCc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-amino-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine?
The InChIKey is KTXAAPOOGZIEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-14-12(16-13)15-5-4-9-2-3-10-11(8-9)18-7-6-17-10/h2-3,8H,4-7,13H2,1H3,(H2,14,15,16).
What are the key properties of 1-amino-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine?
1-amino-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine has a molecular weight of 250.30 g/mol, XLogP of 0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 116510665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).