1-butyl-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C12H26IN3O — CID 111160275

IUPAC1-butyl-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCC1CCCO1.I
InChIInChI=1S/C12H25N3O.HI/c1-4-5-8-15(3)12(13-2)14-10-11-7-6-9-16-11;/h11H,4-10H2,1-3H3,(H,13,14);1H
InChIKeyJIBAWEUEWGKNGH-UHFFFAOYSA-N
MW355.26 g/mol
LogP2.09
Rot. Bonds5

About 1-butyl-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-butyl-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111160275) has the molecular formula C12H26IN3O and a molecular weight of 355.26 g/mol. Its IUPAC name is 1-butyl-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111160275
Molecular FormulaC12H26IN3O
Molecular Weight355.26 g/mol
Exact Mass355.11
IUPAC Name1-butyl-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCC1CCCO1.I
InChIInChI=1S/C12H25N3O.HI/c1-4-5-8-15(3)12(13-2)14-10-11-7-6-9-16-11;/h11H,4-10H2,1-3H3,(H,13,14);1H
InChIKeyJIBAWEUEWGKNGH-UHFFFAOYSA-N
XLogP2.09
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 52.09
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-butyl-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine
CID 111160040
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-butyl-1,2-dimethylguanidine
CID 111159261
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111308270
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111294649
N-butyl-N-methyl-3-(oxolan-2-yl)propanamide
CID 86929613
1-(2-butoxyethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138914
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111281675
1-butyl-1,2-dimethyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111160485
3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109497838
2-[butyl(2-hydroxyethyl)amino]-N-(oxolan-2-ylmethyl)acetamide
CID 60689519
1-hept-6-enyl-1,2-dimethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 109483656
N',N'-dibutyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 62575237

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-butyl-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111160275) is 1-butyl-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-butyl-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is CCCCN(C)/C(=N\C)NCC1CCCO1.I.
What is the InChIKey of 1-butyl-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is JIBAWEUEWGKNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O.HI/c1-4-5-8-15(3)12(13-2)14-10-11-7-6-9-16-11;/h11H,4-10H2,1-3H3,(H,13,14);1H.
What are the key properties of 1-butyl-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-butyl-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 355.26 g/mol, XLogP of 2.09, 5 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-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111160275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).