1-(3-butoxy-2,2-dimethylcyclobutyl)-2,3-dimethylguanidine

C13H27N3O — CID 111757560

IUPAC1-(3-butoxy-2,2-dimethylcyclobutyl)-2,3-dimethylguanidine
SMILESCCCCOC1CC(N/C(=N/C)NC)C1(C)C
InChIInChI=1S/C13H27N3O/c1-6-7-8-17-11-9-10(13(11,2)3)16-12(14-4)15-5/h10-11H,6-9H2,1-5H3,(H2,14,15,16)
InChIKeyCRHVFUNKGUMTRE-UHFFFAOYSA-N
MW241.38 g/mol
LogP1.76
Rot. Bonds5

About 1-(3-butoxy-2,2-dimethylcyclobutyl)-2,3-dimethylguanidine

1-(3-butoxy-2,2-dimethylcyclobutyl)-2,3-dimethylguanidine (PubChem CID 111757560) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 1-(3-butoxy-2,2-dimethylcyclobutyl)-2,3-dimethylguanidine.

Molecular Properties

Compound Name1-(3-butoxy-2,2-dimethylcyclobutyl)-2,3-dimethylguanidine
PubChem CID111757560
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name1-(3-butoxy-2,2-dimethylcyclobutyl)-2,3-dimethylguanidine
SMILESCCCCOC1CC(N/C(=N/C)NC)C1(C)C
InChIInChI=1S/C13H27N3O/c1-6-7-8-17-11-9-10(13(11,2)3)16-12(14-4)15-5/h10-11H,6-9H2,1-5H3,(H2,14,15,16)
InChIKeyCRHVFUNKGUMTRE-UHFFFAOYSA-N
XLogP1.76
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 51.76
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-butoxy-2,2-dimethylcyclobutyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111756809
cis-(1R,3S)-3-butoxy-N,2,2-trimethylcyclobutan-1-amine
CID 95757330
1-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 97056006
1-(3-butoxy-2,2-dimethylcyclobutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109431662
1-(3-butoxy-2,2-dimethylcyclobutyl)-2-(2-methylpropyl)guanidine
CID 111823203
(2R)-1-[(3-butoxy-2,2-dimethylcyclobutyl)amino]propan-2-ol
CID 103922183
(2S)-2-amino-N-(3-butoxy-2,2-dimethylcyclobutyl)-3,3-dimethylbutanamide
CID 119819267
3-butoxy-N-(2-chloroprop-2-enyl)-2,2-dimethylcyclobutan-1-amine
CID 115906348
4-amino-N-(3-butoxy-2,2-dimethylcyclobutyl)pentanamide
CID 120563993
(3S)-4-amino-N-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-3-methylbutanamide
CID 100632174
3-amino-N-(3-butoxy-2,2-dimethylcyclobutyl)-2-methylbutanamide;hydrochloride
CID 120502255
(3S)-4-amino-N-[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-3-methylbutanamide
CID 100632207

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxy-2,2-dimethylcyclobutyl)-2,3-dimethylguanidine?
The IUPAC name of 1-(3-butoxy-2,2-dimethylcyclobutyl)-2,3-dimethylguanidine (CID 111757560) is 1-(3-butoxy-2,2-dimethylcyclobutyl)-2,3-dimethylguanidine.
What is the SMILES notation for 1-(3-butoxy-2,2-dimethylcyclobutyl)-2,3-dimethylguanidine?
The canonical SMILES for 1-(3-butoxy-2,2-dimethylcyclobutyl)-2,3-dimethylguanidine is CCCCOC1CC(N/C(=N/C)NC)C1(C)C.
What is the InChIKey of 1-(3-butoxy-2,2-dimethylcyclobutyl)-2,3-dimethylguanidine?
The InChIKey is CRHVFUNKGUMTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-6-7-8-17-11-9-10(13(11,2)3)16-12(14-4)15-5/h10-11H,6-9H2,1-5H3,(H2,14,15,16).
What are the key properties of 1-(3-butoxy-2,2-dimethylcyclobutyl)-2,3-dimethylguanidine?
1-(3-butoxy-2,2-dimethylcyclobutyl)-2,3-dimethylguanidine has a molecular weight of 241.38 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxy-2,2-dimethylcyclobutyl)-2,3-dimethylguanidine is sourced from PubChem (CID 111757560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).