1-tert-butyl-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

C15H26IN3O — CID 110964518

IUPAC1-tert-butyl-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1COC)NC(C)(C)C.I
InChIInChI=1S/C15H25N3O.HI/c1-15(2,3)18-14(16-4)17-10-12-8-6-7-9-13(12)11-19-5;/h6-9H,10-11H2,1-5H3,(H2,16,17,18);1H
InChIKeyBIGWWENVPNSKIZ-UHFFFAOYSA-N
MW391.30 g/mol
LogP2.91
Rot. Bonds4

About 1-tert-butyl-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

1-tert-butyl-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 110964518) has the molecular formula C15H26IN3O and a molecular weight of 391.30 g/mol. Its IUPAC name is 1-tert-butyl-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID110964518
Molecular FormulaC15H26IN3O
Molecular Weight391.30 g/mol
Exact Mass391.11
IUPAC Name1-tert-butyl-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1COC)NC(C)(C)C.I
InChIInChI=1S/C15H25N3O.HI/c1-15(2,3)18-14(16-4)17-10-12-8-6-7-9-13(12)11-19-5;/h6-9H,10-11H2,1-5H3,(H2,16,17,18);1H
InChIKeyBIGWWENVPNSKIZ-UHFFFAOYSA-N
XLogP2.91
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 52.91
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-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111948093
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611243
1-[(2-chlorophenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111175183
1-[(2-fluorophenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111265236
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126308
1-tert-butyl-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111493736
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110979997
1-[(4-chlorophenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111131943
1-tert-butyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 110967046
1-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 62359144
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342922
1-tert-butyl-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110966961

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 110964518) is 1-tert-butyl-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccccc1COC)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is BIGWWENVPNSKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O.HI/c1-15(2,3)18-14(16-4)17-10-12-8-6-7-9-13(12)11-19-5;/h6-9H,10-11H2,1-5H3,(H2,16,17,18);1H.
What are the key properties of 1-tert-butyl-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-tert-butyl-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 391.30 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110964518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).