1-[4-(2-ethylhexoxy)butyl]-2,3-dimethylguanidine

C15H33N3O — CID 58988609

IUPAC1-[4-(2-ethylhexoxy)butyl]-2,3-dimethylguanidine
SMILESCCCCC(CC)COCCCCN/C(=N/C)NC
InChIInChI=1S/C15H33N3O/c1-5-7-10-14(6-2)13-19-12-9-8-11-18-15(16-3)17-4/h14H,5-13H2,1-4H3,(H2,16,17,18)
InChIKeyLUTOTAONLMGFTP-UHFFFAOYSA-N
MW271.45 g/mol
LogP2.79
Rot. Bonds11

About 1-[4-(2-ethylhexoxy)butyl]-2,3-dimethylguanidine

1-[4-(2-ethylhexoxy)butyl]-2,3-dimethylguanidine (PubChem CID 58988609) has the molecular formula C15H33N3O and a molecular weight of 271.45 g/mol. Its IUPAC name is 1-[4-(2-ethylhexoxy)butyl]-2,3-dimethylguanidine.

Molecular Properties

Compound Name1-[4-(2-ethylhexoxy)butyl]-2,3-dimethylguanidine
PubChem CID58988609
Molecular FormulaC15H33N3O
Molecular Weight271.45 g/mol
Exact Mass271.26
IUPAC Name1-[4-(2-ethylhexoxy)butyl]-2,3-dimethylguanidine
SMILESCCCCC(CC)COCCCCN/C(=N/C)NC
InChIInChI=1S/C15H33N3O/c1-5-7-10-14(6-2)13-19-12-9-8-11-18-15(16-3)17-4/h14H,5-13H2,1-4H3,(H2,16,17,18)
InChIKeyLUTOTAONLMGFTP-UHFFFAOYSA-N
XLogP2.79
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.45
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-[4-(2-ethylhexoxy)butyl]-2,3-dimethylguanidine?
The IUPAC name of 1-[4-(2-ethylhexoxy)butyl]-2,3-dimethylguanidine (CID 58988609) is 1-[4-(2-ethylhexoxy)butyl]-2,3-dimethylguanidine.
What is the SMILES notation for 1-[4-(2-ethylhexoxy)butyl]-2,3-dimethylguanidine?
The canonical SMILES for 1-[4-(2-ethylhexoxy)butyl]-2,3-dimethylguanidine is CCCCC(CC)COCCCCN/C(=N/C)NC.
What is the InChIKey of 1-[4-(2-ethylhexoxy)butyl]-2,3-dimethylguanidine?
The InChIKey is LUTOTAONLMGFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N3O/c1-5-7-10-14(6-2)13-19-12-9-8-11-18-15(16-3)17-4/h14H,5-13H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-[4-(2-ethylhexoxy)butyl]-2,3-dimethylguanidine?
1-[4-(2-ethylhexoxy)butyl]-2,3-dimethylguanidine has a molecular weight of 271.45 g/mol, XLogP of 2.79, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethylhexoxy)butyl]-2,3-dimethylguanidine is sourced from PubChem (CID 58988609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).