1-propyl-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide

C12H28IN3 — CID 111911367

IUPAC1-propyl-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide
SMILESCCCN/C(N)=N/CC(C)(C)CC(C)C.I
InChIInChI=1S/C12H27N3.HI/c1-6-7-14-11(13)15-9-12(4,5)8-10(2)3;/h10H,6-9H2,1-5H3,(H3,13,14,15);1H
InChIKeyKAVJDFNWEHOJGB-UHFFFAOYSA-N
MW341.28 g/mol
LogP2.99
Rot. Bonds6

About 1-propyl-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide

1-propyl-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide (PubChem CID 111911367) has the molecular formula C12H28IN3 and a molecular weight of 341.28 g/mol. Its IUPAC name is 1-propyl-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-propyl-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide
PubChem CID111911367
Molecular FormulaC12H28IN3
Molecular Weight341.28 g/mol
Exact Mass341.13
IUPAC Name1-propyl-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide
SMILESCCCN/C(N)=N/CC(C)(C)CC(C)C.I
InChIInChI=1S/C12H27N3.HI/c1-6-7-14-11(13)15-9-12(4,5)8-10(2)3;/h10H,6-9H2,1-5H3,(H3,13,14,15);1H
InChIKeyKAVJDFNWEHOJGB-UHFFFAOYSA-N
XLogP2.99
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

2-(2,2-dimethylpropyl)-1-propylguanidine
CID 62361794
1-(3-morpholin-4-ylpropyl)-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide
CID 111911375
2-(2-methyl-2-methylsulfonylpropyl)-1-propylguanidine;hydroiodide
CID 111696158
2-[[amino-(3-methylbutylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 111032129
2-[2-methyl-2-(1-phenylethylamino)propyl]-1-propylguanidine
CID 111803971
1-(3-methylphenyl)-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide
CID 111911361
2-[2-ethyl-2-(1-phenylethylamino)butyl]-1-propylguanidine;hydroiodide
CID 111810371
2-[2-(diethylamino)propyl]-1-propylguanidine
CID 111055329
2-(2-hydroxy-2-thiophen-3-ylpropyl)-1-propylguanidine
CID 111823975
2-[(1-propan-2-ylcyclopropyl)methyl]-1-propylguanidine
CID 103742062
2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-propylguanidine;hydroiodide
CID 111070313
2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-propylguanidine
CID 111823877

Frequently Asked Questions

What is the IUPAC name of 1-propyl-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide?
The IUPAC name of 1-propyl-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide (CID 111911367) is 1-propyl-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-propyl-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide?
The canonical SMILES for 1-propyl-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide is CCCN/C(N)=N/CC(C)(C)CC(C)C.I.
What is the InChIKey of 1-propyl-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide?
The InChIKey is KAVJDFNWEHOJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3.HI/c1-6-7-14-11(13)15-9-12(4,5)8-10(2)3;/h10H,6-9H2,1-5H3,(H3,13,14,15);1H.
What are the key properties of 1-propyl-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide?
1-propyl-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide has a molecular weight of 341.28 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide is sourced from PubChem (CID 111911367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).