1-butyl-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine

C13H27N3O — CID 111160040

IUPAC1-butyl-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine
SMILESCCCCN(C)/C(=N\C)NCCC1CCCO1
InChIInChI=1S/C13H27N3O/c1-4-5-10-16(3)13(14-2)15-9-8-12-7-6-11-17-12/h12H,4-11H2,1-3H3,(H,14,15)
InChIKeyLIPJXJAYZBGUJQ-UHFFFAOYSA-N
MW241.38 g/mol
LogP1.86
Rot. Bonds6

About 1-butyl-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine

1-butyl-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine (PubChem CID 111160040) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 1-butyl-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-butyl-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine
PubChem CID111160040
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name1-butyl-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine
SMILESCCCCN(C)/C(=N\C)NCCC1CCCO1
InChIInChI=1S/C13H27N3O/c1-4-5-10-16(3)13(14-2)15-9-8-12-7-6-11-17-12/h12H,4-11H2,1-3H3,(H,14,15)
InChIKeyLIPJXJAYZBGUJQ-UHFFFAOYSA-N
XLogP1.86
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 51.86
H-Bond Donors ≤ 51
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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Related Compounds

1-butyl-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111160275
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine
CID 111282873
N-butyl-N-methyl-3-(oxolan-2-yl)propanamide
CID 86929613
N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide
CID 111159219
2-methyl-1-(3-methylbutan-2-yl)-3-[2-(oxolan-2-yl)ethyl]guanidine
CID 111002189
2-octyl-1-[2-(oxolan-2-yl)ethyl]guanidine
CID 111041837
2-tetradecyloxolane
CID 10683364
2-ethyl-N-[2-(oxolan-2-yl)ethyl]butanamide
CID 110731236
N-[2-(oxolan-2-yl)ethyl]nonan-1-amine
CID 61039120
N-[2-(oxolan-2-yl)ethyl]undecan-6-amine
CID 63452863
1-(cyclopropylmethyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111867307
1-(2-ethylbutyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111890384

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine?
The IUPAC name of 1-butyl-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine (CID 111160040) is 1-butyl-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine.
What is the SMILES notation for 1-butyl-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine?
The canonical SMILES for 1-butyl-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine is CCCCN(C)/C(=N\C)NCCC1CCCO1.
What is the InChIKey of 1-butyl-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine?
The InChIKey is LIPJXJAYZBGUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-4-5-10-16(3)13(14-2)15-9-8-12-7-6-11-17-12/h12H,4-11H2,1-3H3,(H,14,15).
What are the key properties of 1-butyl-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine?
1-butyl-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine has a molecular weight of 241.38 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine is sourced from PubChem (CID 111160040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).