1-amino-3-(1,3-benzodioxol-5-yl)-2-cyclopropylguanidine

C11H14N4O2 — CID 116511344

IUPAC1-amino-3-(1,3-benzodioxol-5-yl)-2-cyclopropylguanidine
SMILESNN/C(=N\C1CC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C11H14N4O2/c12-15-11(13-7-1-2-7)14-8-3-4-9-10(5-8)17-6-16-9/h3-5,7H,1-2,6,12H2,(H2,13,14,15)
InChIKeyNWERMRRQJYREMT-UHFFFAOYSA-N
MW234.26 g/mol
LogP0.81
Rot. Bonds2

About 1-amino-3-(1,3-benzodioxol-5-yl)-2-cyclopropylguanidine

1-amino-3-(1,3-benzodioxol-5-yl)-2-cyclopropylguanidine (PubChem CID 116511344) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 1-amino-3-(1,3-benzodioxol-5-yl)-2-cyclopropylguanidine.

Molecular Properties

Compound Name1-amino-3-(1,3-benzodioxol-5-yl)-2-cyclopropylguanidine
PubChem CID116511344
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name1-amino-3-(1,3-benzodioxol-5-yl)-2-cyclopropylguanidine
SMILESNN/C(=N\C1CC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C11H14N4O2/c12-15-11(13-7-1-2-7)14-8-3-4-9-10(5-8)17-6-16-9/h3-5,7H,1-2,6,12H2,(H2,13,14,15)
InChIKeyNWERMRRQJYREMT-UHFFFAOYSA-N
XLogP0.81
TPSA80.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.81
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-(3-chloro-4-fluorophenyl)-2-cyclopropylguanidine
CID 116511301
N-(1,3-benzodioxol-5-yl)-2-hydrazinyl-2-oxoacetamide
CID 4774594
1-(1,3-benzodioxol-5-yl)-2-methylguanidine
CID 62379596
1-amino-2-cyclopentyl-3-(4-methylphenyl)guanidine
CID 116512584
1-amino-2-cyclopropyl-3-(4-pyrrolidin-1-ylphenyl)guanidine
CID 116514981
1-amino-2-cyclohexyl-3-(4-fluoro-3-methylphenyl)guanidine
CID 116511110
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
N-(1,3-benzodioxol-5-yl)-3,5-dibromobenzamide
CID 107980044
1-amino-2-cyclohexyl-3-(4-fluoro-3-methoxyphenyl)guanidine
CID 114841236
1-(2-aminoethyl)-3-(1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethyl)guanidine
CID 134088763
3-amino-N-(1,3-benzodioxol-5-yl)cyclopentane-1-carboxamide;hydrochloride
CID 119668947
2-amino-N-(1,3-benzodioxol-5-yl)-3-cyclopropylpropanamide
CID 112735210

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(1,3-benzodioxol-5-yl)-2-cyclopropylguanidine?
The IUPAC name of 1-amino-3-(1,3-benzodioxol-5-yl)-2-cyclopropylguanidine (CID 116511344) is 1-amino-3-(1,3-benzodioxol-5-yl)-2-cyclopropylguanidine.
What is the SMILES notation for 1-amino-3-(1,3-benzodioxol-5-yl)-2-cyclopropylguanidine?
The canonical SMILES for 1-amino-3-(1,3-benzodioxol-5-yl)-2-cyclopropylguanidine is NN/C(=N\C1CC1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-amino-3-(1,3-benzodioxol-5-yl)-2-cyclopropylguanidine?
The InChIKey is NWERMRRQJYREMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c12-15-11(13-7-1-2-7)14-8-3-4-9-10(5-8)17-6-16-9/h3-5,7H,1-2,6,12H2,(H2,13,14,15).
What are the key properties of 1-amino-3-(1,3-benzodioxol-5-yl)-2-cyclopropylguanidine?
1-amino-3-(1,3-benzodioxol-5-yl)-2-cyclopropylguanidine has a molecular weight of 234.26 g/mol, XLogP of 0.81, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(1,3-benzodioxol-5-yl)-2-cyclopropylguanidine is sourced from PubChem (CID 116511344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).