1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide

C18H33IN4 — CID 111204581

IUPAC1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(N(C)C)c1)NC(C)CCC(C)C.I
InChIInChI=1S/C18H32N4.HI/c1-14(2)10-11-15(3)21-18(19-4)20-13-16-8-7-9-17(12-16)22(5)6;/h7-9,12,14-15H,10-11,13H2,1-6H3,(H2,19,20,21);1H
InChIKeyQPFFLYOTSPNLFK-UHFFFAOYSA-N
MW432.39 g/mol
LogP3.86
Rot. Bonds7

About 1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide

1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide (PubChem CID 111204581) has the molecular formula C18H33IN4 and a molecular weight of 432.39 g/mol. Its IUPAC name is 1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
PubChem CID111204581
Molecular FormulaC18H33IN4
Molecular Weight432.39 g/mol
Exact Mass432.17
IUPAC Name1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(N(C)C)c1)NC(C)CCC(C)C.I
InChIInChI=1S/C18H32N4.HI/c1-14(2)10-11-15(3)21-18(19-4)20-13-16-8-7-9-17(12-16)22(5)6;/h7-9,12,14-15H,10-11,13H2,1-6H3,(H2,19,20,21);1H
InChIKeyQPFFLYOTSPNLFK-UHFFFAOYSA-N
XLogP3.86
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 53.86
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-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111204582
1-[[3-(dimethylamino)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 75420922
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111203669
1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203124
1-tert-butyl-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 110967336
1-[[3-(dimethylamino)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691401
1-[(4-chlorophenyl)methyl]-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111131456
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172132
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135081
1-[[3-(dimethylamino)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111267044
1-cyclopentyl-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110992770
1-[[3-(dimethylamino)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111182554

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide (CID 111204581) is 1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide is C/N=C(/NCc1cccc(N(C)C)c1)NC(C)CCC(C)C.I.
What is the InChIKey of 1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide?
The InChIKey is QPFFLYOTSPNLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4.HI/c1-14(2)10-11-15(3)21-18(19-4)20-13-16-8-7-9-17(12-16)22(5)6;/h7-9,12,14-15H,10-11,13H2,1-6H3,(H2,19,20,21);1H.
What are the key properties of 1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide?
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide has a molecular weight of 432.39 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111204581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).