2-methyl-1-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]guanidine;hydroiodide

C16H28IN3O — CID 111107736

IUPAC2-methyl-1-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]guanidine;hydroiodide
SMILESC/N=C(\N)NCC(C)(C)c1ccc(OCC(C)C)cc1.I
InChIInChI=1S/C16H27N3O.HI/c1-12(2)10-20-14-8-6-13(7-9-14)16(3,4)11-19-15(17)18-5;/h6-9,12H,10-11H2,1-5H3,(H3,17,18,19);1H
InChIKeyHKVWEWVQYCIGOH-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.15
Rot. Bonds6

About 2-methyl-1-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]guanidine;hydroiodide

2-methyl-1-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]guanidine;hydroiodide (PubChem CID 111107736) has the molecular formula C16H28IN3O and a molecular weight of 405.32 g/mol. Its IUPAC name is 2-methyl-1-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]guanidine;hydroiodide
PubChem CID111107736
Molecular FormulaC16H28IN3O
Molecular Weight405.32 g/mol
Exact Mass405.13
IUPAC Name2-methyl-1-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]guanidine;hydroiodide
SMILESC/N=C(\N)NCC(C)(C)c1ccc(OCC(C)C)cc1.I
InChIInChI=1S/C16H27N3O.HI/c1-12(2)10-20-14-8-6-13(7-9-14)16(3,4)11-19-15(17)18-5;/h6-9,12H,10-11H2,1-5H3,(H3,17,18,19);1H
InChIKeyHKVWEWVQYCIGOH-UHFFFAOYSA-N
XLogP3.15
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.15
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-methoxyethyl)-2-methyl-3-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]guanidine;hydroiodide
CID 111544662
1-[2-(4-tert-butylphenyl)-2-methylpropyl]-2-methylguanidine
CID 109467640
(2S)-2-amino-3-methyl-N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]butanamide
CID 86813594
3-amino-2-methyl-N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]butanamide;hydrochloride
CID 120500609
N-ethyl-2-methyl-2-[4-(2-methylpropoxy)phenyl]propan-1-amine
CID 62595361
2-methyl-2-[4-(2-methylpropoxy)phenyl]propan-1-ol
CID 95445371
N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 126770196
N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]cyclopropanamine
CID 62595732
2-(cyclopropylmethylamino)-N-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]acetamide
CID 119778674
1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180040
2-[4-(2-methylpropoxy)phenyl]propan-2-amine
CID 50988085
2-[[ethylamino-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 111839083

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]guanidine;hydroiodide (CID 111107736) is 2-methyl-1-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]guanidine;hydroiodide is C/N=C(\N)NCC(C)(C)c1ccc(OCC(C)C)cc1.I.
What is the InChIKey of 2-methyl-1-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]guanidine;hydroiodide?
The InChIKey is HKVWEWVQYCIGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.HI/c1-12(2)10-20-14-8-6-13(7-9-14)16(3,4)11-19-15(17)18-5;/h6-9,12H,10-11H2,1-5H3,(H3,17,18,19);1H.
What are the key properties of 2-methyl-1-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]guanidine;hydroiodide?
2-methyl-1-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]guanidine;hydroiodide has a molecular weight of 405.32 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111107736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).