2-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-propan-2-ylguanidine

C12H21N3O — CID 62361369

IUPAC2-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-propan-2-ylguanidine
SMILESCc1cc(C(C)/N=C(\N)NC(C)C)c(C)o1
InChIInChI=1S/C12H21N3O/c1-7(2)14-12(13)15-9(4)11-6-8(3)16-10(11)5/h6-7,9H,1-5H3,(H3,13,14,15)
InChIKeyINGBLSQWWBQUAW-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.27
Rot. Bonds3

About 2-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-propan-2-ylguanidine

2-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-propan-2-ylguanidine (PubChem CID 62361369) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-propan-2-ylguanidine
PubChem CID62361369
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name2-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-propan-2-ylguanidine
SMILESCc1cc(C(C)/N=C(\N)NC(C)C)c(C)o1
InChIInChI=1S/C12H21N3O/c1-7(2)14-12(13)15-9(4)11-6-8(3)16-10(11)5/h6-7,9H,1-5H3,(H3,13,14,15)
InChIKeyINGBLSQWWBQUAW-UHFFFAOYSA-N
XLogP2.27
TPSA63.55 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-propan-2-ylguanidine?
The IUPAC name of 2-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-propan-2-ylguanidine (CID 62361369) is 2-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-propan-2-ylguanidine.
What is the SMILES notation for 2-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-propan-2-ylguanidine?
The canonical SMILES for 2-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-propan-2-ylguanidine is Cc1cc(C(C)/N=C(\N)NC(C)C)c(C)o1.
What is the InChIKey of 2-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-propan-2-ylguanidine?
The InChIKey is INGBLSQWWBQUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-7(2)14-12(13)15-9(4)11-6-8(3)16-10(11)5/h6-7,9H,1-5H3,(H3,13,14,15).
What are the key properties of 2-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-propan-2-ylguanidine?
2-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-propan-2-ylguanidine has a molecular weight of 223.32 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-propan-2-ylguanidine is sourced from PubChem (CID 62361369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).