1-(1,3-benzodioxol-5-yl)-2-propylguanidine;hydrochloride

C11H16ClN3O2 — CID 90644756

IUPAC1-(1,3-benzodioxol-5-yl)-2-propylguanidine;hydrochloride
SMILESCCC/N=C(\N)Nc1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C11H15N3O2.ClH/c1-2-5-13-11(12)14-8-3-4-9-10(6-8)16-7-15-9;/h3-4,6H,2,5,7H2,1H3,(H3,12,13,14);1H
InChIKeyGPDNQQZURDHKBK-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.97
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-2-propylguanidine;hydrochloride

1-(1,3-benzodioxol-5-yl)-2-propylguanidine;hydrochloride (PubChem CID 90644756) has the molecular formula C11H16ClN3O2 and a molecular weight of 257.72 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-propylguanidine;hydrochloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-propylguanidine;hydrochloride
PubChem CID90644756
Molecular FormulaC11H16ClN3O2
Molecular Weight257.72 g/mol
Exact Mass257.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-propylguanidine;hydrochloride
SMILESCCC/N=C(\N)Nc1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C11H15N3O2.ClH/c1-2-5-13-11(12)14-8-3-4-9-10(6-8)16-7-15-9;/h3-4,6H,2,5,7H2,1H3,(H3,12,13,14);1H
InChIKeyGPDNQQZURDHKBK-UHFFFAOYSA-N
XLogP1.97
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(2H-1,3-Benzodioxol-5-yl)acetamide
CID 98688
Hydroxyethyl-3,4-methylenedioxyaniline hydrochloride
CID 175592
(1,3-Dioxaindan-5-yl)thiourea
CID 1471599
1,3-Benzodioxol-5-amine, N-ethyl-
CID 118365
1-(1,3-Benzodioxol-5-yl)-3-(2,4-difluorophenyl)urea
CID 2554270
1-(1,3-Benzodioxol-5-yl)-3-(4-fluorophenyl)urea
CID 3704231
1-(1,3-Benzodioxol-5-yl)-3-(2-fluorophenyl)urea
CID 5043693
1-(1,3-Benzodioxol-5-yl)-3-(3-fluorophenyl)urea
CID 24818572
N-(3,4-dimethoxyphenyl)-1-pyrrolidinecarboxamide
CID 970962
N-(1,3-dioxaindan-5-yl)-4,5-dihydro-1H-imidazol-2-amine
CID 3086489
N,N'-Bis(1,3-benzodioxol-5-yl)urea
CID 6469762
N-1,3-benzodioxol-5-ylguanidine
CID 18950026

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-propylguanidine;hydrochloride?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-propylguanidine;hydrochloride (CID 90644756) is 1-(1,3-benzodioxol-5-yl)-2-propylguanidine;hydrochloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-propylguanidine;hydrochloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-propylguanidine;hydrochloride is CCC/N=C(\N)Nc1ccc2c(c1)OCO2.Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-propylguanidine;hydrochloride?
The InChIKey is GPDNQQZURDHKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2.ClH/c1-2-5-13-11(12)14-8-3-4-9-10(6-8)16-7-15-9;/h3-4,6H,2,5,7H2,1H3,(H3,12,13,14);1H.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-propylguanidine;hydrochloride?
1-(1,3-benzodioxol-5-yl)-2-propylguanidine;hydrochloride has a molecular weight of 257.72 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-propylguanidine;hydrochloride is sourced from PubChem (CID 90644756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).