1-(3-butoxypropyl)-2-methylguanidine

C9H21N3O — CID 23103881

IUPAC1-(3-butoxypropyl)-2-methylguanidine
SMILESCCCCOCCCN/C(N)=N/C
InChIInChI=1S/C9H21N3O/c1-3-4-7-13-8-5-6-12-9(10)11-2/h3-8H2,1-2H3,(H3,10,11,12)
InChIKeyCPCWJBMGAFCIIP-UHFFFAOYSA-N
MW187.29 g/mol
LogP0.73
Rot. Bonds7

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

1-(3-butoxypropyl)-2-methylguanidine (PubChem CID 23103881) has the molecular formula C9H21N3O and a molecular weight of 187.29 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-methylguanidine
PubChem CID23103881
Molecular FormulaC9H21N3O
Molecular Weight187.29 g/mol
Exact Mass187.17
IUPAC Name1-(3-butoxypropyl)-2-methylguanidine
SMILESCCCCOCCCN/C(N)=N/C
InChIInChI=1S/C9H21N3O/c1-3-4-7-13-8-5-6-12-9(10)11-2/h3-8H2,1-2H3,(H3,10,11,12)
InChIKeyCPCWJBMGAFCIIP-UHFFFAOYSA-N
XLogP0.73
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 50.73
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-[3-(2-hydroxyethoxy)propyl]-2-methylguanidine
CID 103975187
1,2-bis(3-butoxypropyl)guanidine
CID 23104027
1-butyl-2-methylguanidine;propane
CID 163254942
2-(3-butoxypropyl)-1-butylguanidine
CID 111025789
3-butoxypropylurea
CID 115575573
1-(3-butoxypropyl)-2,3-dimethylguanidine
CID 110914191
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418
1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 111239303
1-(3-butoxypropyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111240887
3-(3-butoxypropyl)-1,1,2-trimethylguanidine;hydroiodide
CID 111239932
N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111239506
1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111239895

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-methylguanidine?
The IUPAC name of 1-(3-butoxypropyl)-2-methylguanidine (CID 23103881) is 1-(3-butoxypropyl)-2-methylguanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-2-methylguanidine?
The canonical SMILES for 1-(3-butoxypropyl)-2-methylguanidine is CCCCOCCCN/C(N)=N/C.
What is the InChIKey of 1-(3-butoxypropyl)-2-methylguanidine?
The InChIKey is CPCWJBMGAFCIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O/c1-3-4-7-13-8-5-6-12-9(10)11-2/h3-8H2,1-2H3,(H3,10,11,12).
What are the key properties of 1-(3-butoxypropyl)-2-methylguanidine?
1-(3-butoxypropyl)-2-methylguanidine has a molecular weight of 187.29 g/mol, XLogP of 0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-2-methylguanidine is sourced from PubChem (CID 23103881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).