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

C14H22N4O2 — CID 116512106

IUPAC1-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propan-2-ylguanidine
SMILESCC(C)N/C(=N\CCc1ccc2c(c1)OCCO2)NN
InChIInChI=1S/C14H22N4O2/c1-10(2)17-14(18-15)16-6-5-11-3-4-12-13(9-11)20-8-7-19-12/h3-4,9-10H,5-8,15H2,1-2H3,(H2,16,17,18)
InChIKeyGBEDSIOBGQSXSX-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.82
Rot. Bonds4

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

1-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propan-2-ylguanidine (PubChem CID 116512106) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propan-2-ylguanidine
PubChem CID116512106
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name1-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propan-2-ylguanidine
SMILESCC(C)N/C(=N\CCc1ccc2c(c1)OCCO2)NN
InChIInChI=1S/C14H22N4O2/c1-10(2)17-14(18-15)16-6-5-11-3-4-12-13(9-11)20-8-7-19-12/h3-4,9-10H,5-8,15H2,1-2H3,(H2,16,17,18)
InChIKeyGBEDSIOBGQSXSX-UHFFFAOYSA-N
XLogP0.82
TPSA80.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.82
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-amino-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine
CID 116510665
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethylguanidine
CID 62363493
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpropanamide
CID 18121372
1-cyclopentyl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]guanidine
CID 62364271
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126620
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111126046
7-(3-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 64508886
3-methylbutyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 86947567
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206548
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110949286
2-[2-(1,3-benzodioxol-5-yl)ethyl]guanidine;hydrochloride
CID 141469452
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propan-2-ol
CID 60884759

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propan-2-ylguanidine?
The IUPAC name of 1-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propan-2-ylguanidine (CID 116512106) is 1-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propan-2-ylguanidine.
What is the SMILES notation for 1-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propan-2-ylguanidine?
The canonical SMILES for 1-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propan-2-ylguanidine is CC(C)N/C(=N\CCc1ccc2c(c1)OCCO2)NN.
What is the InChIKey of 1-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propan-2-ylguanidine?
The InChIKey is GBEDSIOBGQSXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-10(2)17-14(18-15)16-6-5-11-3-4-12-13(9-11)20-8-7-19-12/h3-4,9-10H,5-8,15H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propan-2-ylguanidine?
1-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propan-2-ylguanidine has a molecular weight of 278.36 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propan-2-ylguanidine is sourced from PubChem (CID 116512106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).