2-[(1-methoxycyclobutyl)methyl]-1-(3-methylbutyl)guanidine

C12H25N3O — CID 110017986

IUPAC2-[(1-methoxycyclobutyl)methyl]-1-(3-methylbutyl)guanidine
SMILESCOC1(C/N=C(\N)NCCC(C)C)CCC1
InChIInChI=1S/C12H25N3O/c1-10(2)5-8-14-11(13)15-9-12(16-3)6-4-7-12/h10H,4-9H2,1-3H3,(H3,13,14,15)
InChIKeyKNTBKUZAKAPVGD-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.51
Rot. Bonds6

About 2-[(1-methoxycyclobutyl)methyl]-1-(3-methylbutyl)guanidine

2-[(1-methoxycyclobutyl)methyl]-1-(3-methylbutyl)guanidine (PubChem CID 110017986) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-[(1-methoxycyclobutyl)methyl]-1-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name2-[(1-methoxycyclobutyl)methyl]-1-(3-methylbutyl)guanidine
PubChem CID110017986
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name2-[(1-methoxycyclobutyl)methyl]-1-(3-methylbutyl)guanidine
SMILESCOC1(C/N=C(\N)NCCC(C)C)CCC1
InChIInChI=1S/C12H25N3O/c1-10(2)5-8-14-11(13)15-9-12(16-3)6-4-7-12/h10H,4-9H2,1-3H3,(H3,13,14,15)
InChIKeyKNTBKUZAKAPVGD-UHFFFAOYSA-N
XLogP1.51
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.51
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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Related Compounds

2-[(1-hydroxycyclopentyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111088614
1-(3-methylbutyl)-2-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide
CID 111807719
1-(cyclobutylmethyl)-2-[(1-methoxycyclobutyl)methyl]guanidine;hydroiodide
CID 110017961
2-[(3-hydroxythiolan-3-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111601187
2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111091549
2-(5-methoxypentyl)-1-(3-methylbutyl)guanidine
CID 111087551
2-(3-cyclopropylpropyl)-1-(3-methylbutyl)guanidine;hydroiodide
CID 111816691
N-[3-[[amino-(3-methylbutylamino)methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 111752297
2-(3-cyclopentylpropyl)-1-(3-methylbutyl)guanidine
CID 111062741
1-(3-methylbutyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111070218
2-[[amino-(3-methylbutylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 111032129
2-(4,4-dimethylpentyl)-1-(3-methylbutyl)guanidine;hydroiodide
CID 111818207

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methoxycyclobutyl)methyl]-1-(3-methylbutyl)guanidine?
The IUPAC name of 2-[(1-methoxycyclobutyl)methyl]-1-(3-methylbutyl)guanidine (CID 110017986) is 2-[(1-methoxycyclobutyl)methyl]-1-(3-methylbutyl)guanidine.
What is the SMILES notation for 2-[(1-methoxycyclobutyl)methyl]-1-(3-methylbutyl)guanidine?
The canonical SMILES for 2-[(1-methoxycyclobutyl)methyl]-1-(3-methylbutyl)guanidine is COC1(C/N=C(\N)NCCC(C)C)CCC1.
What is the InChIKey of 2-[(1-methoxycyclobutyl)methyl]-1-(3-methylbutyl)guanidine?
The InChIKey is KNTBKUZAKAPVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-10(2)5-8-14-11(13)15-9-12(16-3)6-4-7-12/h10H,4-9H2,1-3H3,(H3,13,14,15).
What are the key properties of 2-[(1-methoxycyclobutyl)methyl]-1-(3-methylbutyl)guanidine?
2-[(1-methoxycyclobutyl)methyl]-1-(3-methylbutyl)guanidine has a molecular weight of 227.35 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methoxycyclobutyl)methyl]-1-(3-methylbutyl)guanidine is sourced from PubChem (CID 110017986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).