1-(3-methylbutyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide

C12H21IN4 — CID 111023317

IUPAC1-(3-methylbutyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESCC(C)CCN/C(N)=N/Cc1cccnc1.I
InChIInChI=1S/C12H20N4.HI/c1-10(2)5-7-15-12(13)16-9-11-4-3-6-14-8-11;/h3-4,6,8,10H,5,7,9H2,1-2H3,(H3,13,15,16);1H
InChIKeySTJQZCKCVDDVKS-UHFFFAOYSA-N
MW348.23 g/mol
LogP2.15
Rot. Bonds5

About 1-(3-methylbutyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide

1-(3-methylbutyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111023317) has the molecular formula C12H21IN4 and a molecular weight of 348.23 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
PubChem CID111023317
Molecular FormulaC12H21IN4
Molecular Weight348.23 g/mol
Exact Mass348.08
IUPAC Name1-(3-methylbutyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESCC(C)CCN/C(N)=N/Cc1cccnc1.I
InChIInChI=1S/C12H20N4.HI/c1-10(2)5-7-15-12(13)16-9-11-4-3-6-14-8-11;/h3-4,6,8,10H,5,7,9H2,1-2H3,(H3,13,15,16);1H
InChIKeySTJQZCKCVDDVKS-UHFFFAOYSA-N
XLogP2.15
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 52.15
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylpropyl)-2-(pyridin-3-ylmethyl)guanidine
CID 62361961
1-octyl-2-(pyridin-3-ylmethyl)guanidine
CID 111023328
2-(2-methylpropyl)-1-(2-pyridin-3-ylethyl)guanidine
CID 62363089
1-(3-methylbutyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111046250
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111048911
2-[(4-chlorophenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111022749
2-[(3-ethoxyphenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111049424
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-methylbutyl)guanidine
CID 111048912
1-[(3,4-dimethoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)guanidine
CID 111023378
1-(4-methylphenyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111023341
N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111055564
1-(3-methylbutyl)-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111050442

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-methylbutyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111023317) is 1-(3-methylbutyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methylbutyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-methylbutyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide is CC(C)CCN/C(N)=N/Cc1cccnc1.I.
What is the InChIKey of 1-(3-methylbutyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is STJQZCKCVDDVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4.HI/c1-10(2)5-7-15-12(13)16-9-11-4-3-6-14-8-11;/h3-4,6,8,10H,5,7,9H2,1-2H3,(H3,13,15,16);1H.
What are the key properties of 1-(3-methylbutyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide?
1-(3-methylbutyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 348.23 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111023317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).