1-amino-2-(oxolan-3-ylmethyl)-3-propylguanidine

C9H20N4O — CID 104882635

IUPAC1-amino-2-(oxolan-3-ylmethyl)-3-propylguanidine
SMILESCCCN/C(=N\CC1CCOC1)NN
InChIInChI=1S/C9H20N4O/c1-2-4-11-9(13-10)12-6-8-3-5-14-7-8/h8H,2-7,10H2,1H3,(H2,11,12,13)
InChIKeyLQIDMNKOWWLUIU-UHFFFAOYSA-N
MW200.29 g/mol
LogP-0.16
Rot. Bonds4

About 1-amino-2-(oxolan-3-ylmethyl)-3-propylguanidine

1-amino-2-(oxolan-3-ylmethyl)-3-propylguanidine (PubChem CID 104882635) has the molecular formula C9H20N4O and a molecular weight of 200.29 g/mol. Its IUPAC name is 1-amino-2-(oxolan-3-ylmethyl)-3-propylguanidine.

Molecular Properties

Compound Name1-amino-2-(oxolan-3-ylmethyl)-3-propylguanidine
PubChem CID104882635
Molecular FormulaC9H20N4O
Molecular Weight200.29 g/mol
Exact Mass200.16
IUPAC Name1-amino-2-(oxolan-3-ylmethyl)-3-propylguanidine
SMILESCCCN/C(=N\CC1CCOC1)NN
InChIInChI=1S/C9H20N4O/c1-2-4-11-9(13-10)12-6-8-3-5-14-7-8/h8H,2-7,10H2,1H3,(H2,11,12,13)
InChIKeyLQIDMNKOWWLUIU-UHFFFAOYSA-N
XLogP-0.16
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(oxolan-3-ylmethyl)-3-propylguanidine?
The IUPAC name of 1-amino-2-(oxolan-3-ylmethyl)-3-propylguanidine (CID 104882635) is 1-amino-2-(oxolan-3-ylmethyl)-3-propylguanidine.
What is the SMILES notation for 1-amino-2-(oxolan-3-ylmethyl)-3-propylguanidine?
The canonical SMILES for 1-amino-2-(oxolan-3-ylmethyl)-3-propylguanidine is CCCN/C(=N\CC1CCOC1)NN.
What is the InChIKey of 1-amino-2-(oxolan-3-ylmethyl)-3-propylguanidine?
The InChIKey is LQIDMNKOWWLUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O/c1-2-4-11-9(13-10)12-6-8-3-5-14-7-8/h8H,2-7,10H2,1H3,(H2,11,12,13).
What are the key properties of 1-amino-2-(oxolan-3-ylmethyl)-3-propylguanidine?
1-amino-2-(oxolan-3-ylmethyl)-3-propylguanidine has a molecular weight of 200.29 g/mol, XLogP of -0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(oxolan-3-ylmethyl)-3-propylguanidine is sourced from PubChem (CID 104882635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).