2-[3-[4-(dimethylamino)phenyl]propyl]-1-(3-methylbutyl)guanidine;hydroiodide

C17H31IN4 — CID 111067831

IUPAC2-[3-[4-(dimethylamino)phenyl]propyl]-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCC(C)CCN/C(N)=N/CCCc1ccc(N(C)C)cc1.I
InChIInChI=1S/C17H30N4.HI/c1-14(2)11-13-20-17(18)19-12-5-6-15-7-9-16(10-8-15)21(3)4;/h7-10,14H,5-6,11-13H2,1-4H3,(H3,18,19,20);1H
InChIKeyGFPPAPGSDVJYGP-UHFFFAOYSA-N
MW418.37 g/mol
LogP3.25
Rot. Bonds8

About 2-[3-[4-(dimethylamino)phenyl]propyl]-1-(3-methylbutyl)guanidine;hydroiodide

2-[3-[4-(dimethylamino)phenyl]propyl]-1-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 111067831) has the molecular formula C17H31IN4 and a molecular weight of 418.37 g/mol. Its IUPAC name is 2-[3-[4-(dimethylamino)phenyl]propyl]-1-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-[4-(dimethylamino)phenyl]propyl]-1-(3-methylbutyl)guanidine;hydroiodide
PubChem CID111067831
Molecular FormulaC17H31IN4
Molecular Weight418.37 g/mol
Exact Mass418.16
IUPAC Name2-[3-[4-(dimethylamino)phenyl]propyl]-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCC(C)CCN/C(N)=N/CCCc1ccc(N(C)C)cc1.I
InChIInChI=1S/C17H30N4.HI/c1-14(2)11-13-20-17(18)19-12-5-6-15-7-9-16(10-8-15)21(3)4;/h7-10,14H,5-6,11-13H2,1-4H3,(H3,18,19,20);1H
InChIKeyGFPPAPGSDVJYGP-UHFFFAOYSA-N
XLogP3.25
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[3-(4-hydroxyphenyl)propyl]-1-(3-methylbutyl)guanidine
CID 111816076
2-[3-(3-fluorophenyl)propyl]-1-(3-methylbutyl)guanidine
CID 111807126
1-[2-[4-(dimethylamino)phenyl]ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111089175
2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111126426
2-(3-methylbutyl)-1-[2-(4-methylphenyl)ethyl]guanidine
CID 111814100
2-[[4-(dimethylamino)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111033131
2-[7-(dimethylamino)heptyl]-1-(3-methylbutyl)guanidine
CID 111084873
1-butyl-2-[[4-(dimethylamino)phenyl]methyl]guanidine;hydroiodide
CID 111033123
1-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111549226
2-[3-(4-hydroxyphenyl)propyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111816057
2-(3-methylbutyl)-1-(2-phenylethyl)guanidine
CID 111022873
2-[3-(dipropylamino)propyl]-1-(3-methylbutyl)guanidine
CID 111077417

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(dimethylamino)phenyl]propyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-[4-(dimethylamino)phenyl]propyl]-1-(3-methylbutyl)guanidine;hydroiodide (CID 111067831) is 2-[3-[4-(dimethylamino)phenyl]propyl]-1-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-[4-(dimethylamino)phenyl]propyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-[4-(dimethylamino)phenyl]propyl]-1-(3-methylbutyl)guanidine;hydroiodide is CC(C)CCN/C(N)=N/CCCc1ccc(N(C)C)cc1.I.
What is the InChIKey of 2-[3-[4-(dimethylamino)phenyl]propyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is GFPPAPGSDVJYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4.HI/c1-14(2)11-13-20-17(18)19-12-5-6-15-7-9-16(10-8-15)21(3)4;/h7-10,14H,5-6,11-13H2,1-4H3,(H3,18,19,20);1H.
What are the key properties of 2-[3-[4-(dimethylamino)phenyl]propyl]-1-(3-methylbutyl)guanidine;hydroiodide?
2-[3-[4-(dimethylamino)phenyl]propyl]-1-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 418.37 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(dimethylamino)phenyl]propyl]-1-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111067831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).