2-[[2-(3-methylbutoxy)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide

C16H28IN3O — CID 111090244

IUPAC2-[[2-(3-methylbutoxy)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
SMILESCC(C)CCOc1ccccc1C/N=C(\N)NC(C)C.I
InChIInChI=1S/C16H27N3O.HI/c1-12(2)9-10-20-15-8-6-5-7-14(15)11-18-16(17)19-13(3)4;/h5-8,12-13H,9-11H2,1-4H3,(H3,17,18,19);1H
InChIKeyGUOYEVAADWQXBD-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.54
Rot. Bonds7

About 2-[[2-(3-methylbutoxy)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide

2-[[2-(3-methylbutoxy)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide (PubChem CID 111090244) has the molecular formula C16H28IN3O and a molecular weight of 405.32 g/mol. Its IUPAC name is 2-[[2-(3-methylbutoxy)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(3-methylbutoxy)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
PubChem CID111090244
Molecular FormulaC16H28IN3O
Molecular Weight405.32 g/mol
Exact Mass405.13
IUPAC Name2-[[2-(3-methylbutoxy)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
SMILESCC(C)CCOc1ccccc1C/N=C(\N)NC(C)C.I
InChIInChI=1S/C16H27N3O.HI/c1-12(2)9-10-20-15-8-6-5-7-14(15)11-18-16(17)19-13(3)4;/h5-8,12-13H,9-11H2,1-4H3,(H3,17,18,19);1H
InChIKeyGUOYEVAADWQXBD-UHFFFAOYSA-N
XLogP3.54
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.54
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-cyclopropyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide
CID 110927667
1-(4-methoxyphenyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 111090233
1-(3-ethoxypropyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 111090247
1,3-diethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 110927664
2-[(2-ethoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111044339
2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111053110
1-ethyl-3-(2-methoxyethyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide
CID 110940719
2-[[2-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide
CID 110926580
2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111053111
1-(2-methylpropyl)-2-[(2-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111073096
2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111050721
1-(bromomethyl)-2-(3-methylbutoxy)benzene
CID 43141565

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methylbutoxy)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 2-[[2-(3-methylbutoxy)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide (CID 111090244) is 2-[[2-(3-methylbutoxy)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(3-methylbutoxy)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-[[2-(3-methylbutoxy)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide is CC(C)CCOc1ccccc1C/N=C(\N)NC(C)C.I.
What is the InChIKey of 2-[[2-(3-methylbutoxy)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide?
The InChIKey is GUOYEVAADWQXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.HI/c1-12(2)9-10-20-15-8-6-5-7-14(15)11-18-16(17)19-13(3)4;/h5-8,12-13H,9-11H2,1-4H3,(H3,17,18,19);1H.
What are the key properties of 2-[[2-(3-methylbutoxy)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide?
2-[[2-(3-methylbutoxy)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide has a molecular weight of 405.32 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methylbutoxy)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111090244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).