2-[4-(diethylamino)butyl]-1-propan-2-ylguanidine;hydroiodide

C12H29IN4 — CID 111059974

IUPAC2-[4-(diethylamino)butyl]-1-propan-2-ylguanidine;hydroiodide
SMILESCCN(CC)CCCC/N=C(\N)NC(C)C.I
InChIInChI=1S/C12H28N4.HI/c1-5-16(6-2)10-8-7-9-14-12(13)15-11(3)4;/h11H,5-10H2,1-4H3,(H3,13,14,15);1H
InChIKeyQTHAOPIRFMVQPL-UHFFFAOYSA-N
MW356.30 g/mol
LogP2.04
Rot. Bonds8

About 2-[4-(diethylamino)butyl]-1-propan-2-ylguanidine;hydroiodide

2-[4-(diethylamino)butyl]-1-propan-2-ylguanidine;hydroiodide (PubChem CID 111059974) has the molecular formula C12H29IN4 and a molecular weight of 356.30 g/mol. Its IUPAC name is 2-[4-(diethylamino)butyl]-1-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[4-(diethylamino)butyl]-1-propan-2-ylguanidine;hydroiodide
PubChem CID111059974
Molecular FormulaC12H29IN4
Molecular Weight356.30 g/mol
Exact Mass356.14
IUPAC Name2-[4-(diethylamino)butyl]-1-propan-2-ylguanidine;hydroiodide
SMILESCCN(CC)CCCC/N=C(\N)NC(C)C.I
InChIInChI=1S/C12H28N4.HI/c1-5-16(6-2)10-8-7-9-14-12(13)15-11(3)4;/h11H,5-10H2,1-4H3,(H3,13,14,15);1H
InChIKeyQTHAOPIRFMVQPL-UHFFFAOYSA-N
XLogP2.04
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 52.04
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-[ethyl(propyl)amino]ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 111600581
2-nonyl-1-propan-2-ylguanidine
CID 111034727
N'-[3-(diethylamino)propyl]-N-[N'-[3-(diethylamino)propyl]carbamimidoyl]-2-methylpropanimidamide
CID 166723390
2-[4-(diethylamino)butyl]-1-prop-2-enylguanidine
CID 136700136
2-[2-[di(propan-2-yl)amino]ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 110912003
1-butan-2-yl-2-[3-(dipropylamino)propyl]guanidine;hydroiodide
CID 110935038
2-[3-(dibenzylamino)propyl]-1-propan-2-ylguanidine
CID 111722085
[[N'-[3-(diethylamino)propyl]carbamimidoyl]amino]-hydroxy-oxoazanium
CID 6332029
2-(5-hydroxy-4-methylpentyl)-1-propan-2-ylguanidine
CID 106162010
1-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine
CID 79822616
2-(3-methylsulfonylpropyl)-1-propan-2-ylguanidine
CID 62362658
2-butyl-1-[2-(diethylamino)ethyl]guanidine
CID 111022666

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)butyl]-1-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 2-[4-(diethylamino)butyl]-1-propan-2-ylguanidine;hydroiodide (CID 111059974) is 2-[4-(diethylamino)butyl]-1-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-[4-(diethylamino)butyl]-1-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-[4-(diethylamino)butyl]-1-propan-2-ylguanidine;hydroiodide is CCN(CC)CCCC/N=C(\N)NC(C)C.I.
What is the InChIKey of 2-[4-(diethylamino)butyl]-1-propan-2-ylguanidine;hydroiodide?
The InChIKey is QTHAOPIRFMVQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N4.HI/c1-5-16(6-2)10-8-7-9-14-12(13)15-11(3)4;/h11H,5-10H2,1-4H3,(H3,13,14,15);1H.
What are the key properties of 2-[4-(diethylamino)butyl]-1-propan-2-ylguanidine;hydroiodide?
2-[4-(diethylamino)butyl]-1-propan-2-ylguanidine;hydroiodide has a molecular weight of 356.30 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)butyl]-1-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111059974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).