2-(3-butoxypropyl)-1-butylguanidine

C12H27N3O — CID 111025789

IUPAC2-(3-butoxypropyl)-1-butylguanidine
SMILESCCCCN/C(N)=N/CCCOCCCC
InChIInChI=1S/C12H27N3O/c1-3-5-8-14-12(13)15-9-7-11-16-10-6-4-2/h3-11H2,1-2H3,(H3,13,14,15)
InChIKeyIZMATDFZMNJNMM-UHFFFAOYSA-N
MW229.37 g/mol
LogP1.90
Rot. Bonds10

About 2-(3-butoxypropyl)-1-butylguanidine

2-(3-butoxypropyl)-1-butylguanidine (PubChem CID 111025789) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is 2-(3-butoxypropyl)-1-butylguanidine.

Molecular Properties

Compound Name2-(3-butoxypropyl)-1-butylguanidine
PubChem CID111025789
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name2-(3-butoxypropyl)-1-butylguanidine
SMILESCCCCN/C(N)=N/CCCOCCCC
InChIInChI=1S/C12H27N3O/c1-3-5-8-14-12(13)15-9-7-11-16-10-6-4-2/h3-11H2,1-2H3,(H3,13,14,15)
InChIKeyIZMATDFZMNJNMM-UHFFFAOYSA-N
XLogP1.90
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 51.90
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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Related Compounds

1,2-bis(3-butoxypropyl)guanidine
CID 23104027
1-(3-ethoxypropyl)-2-(3-octoxypropyl)guanidine
CID 111084645
2-[3-(2-methoxyethoxy)propyl]-1-octylguanidine
CID 111035798
2-[3-(2-hydroxyethoxy)propyl]-1-octylguanidine;hydroiodide
CID 110018593
1-amino-2-(3-butoxypropyl)guanidine
CID 104864981
1-octyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111057677
1-(4-ethoxybutyl)-2-hexylguanidine
CID 111059587
1-butyl-2-[3-(4-methylphenoxy)propyl]guanidine
CID 111088299
1-butyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide
CID 111099383
1-(3-butoxypropyl)-2-methylguanidine
CID 23103881
1,2-dibutylguanidine;phosphoric acid
CID 166600390
1-butyl-2-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029189

Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxypropyl)-1-butylguanidine?
The IUPAC name of 2-(3-butoxypropyl)-1-butylguanidine (CID 111025789) is 2-(3-butoxypropyl)-1-butylguanidine.
What is the SMILES notation for 2-(3-butoxypropyl)-1-butylguanidine?
The canonical SMILES for 2-(3-butoxypropyl)-1-butylguanidine is CCCCN/C(N)=N/CCCOCCCC.
What is the InChIKey of 2-(3-butoxypropyl)-1-butylguanidine?
The InChIKey is IZMATDFZMNJNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O/c1-3-5-8-14-12(13)15-9-7-11-16-10-6-4-2/h3-11H2,1-2H3,(H3,13,14,15).
What are the key properties of 2-(3-butoxypropyl)-1-butylguanidine?
2-(3-butoxypropyl)-1-butylguanidine has a molecular weight of 229.37 g/mol, XLogP of 1.90, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxypropyl)-1-butylguanidine is sourced from PubChem (CID 111025789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).