1-(2-methylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine

C16H27N3O — CID 111070700

IUPAC1-(2-methylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
SMILESCCCOCc1ccccc1C/N=C(\N)NCC(C)C
InChIInChI=1S/C16H27N3O/c1-4-9-20-12-15-8-6-5-7-14(15)11-19-16(17)18-10-13(2)3/h5-8,13H,4,9-12H2,1-3H3,(H3,17,18,19)
InChIKeyLEFIUFPMRXTJAQ-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.67
Rot. Bonds8

About 1-(2-methylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine

1-(2-methylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine (PubChem CID 111070700) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-(2-methylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2-methylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
PubChem CID111070700
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-(2-methylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
SMILESCCCOCc1ccccc1C/N=C(\N)NCC(C)C
InChIInChI=1S/C16H27N3O/c1-4-9-20-12-15-8-6-5-7-14(15)11-19-16(17)18-10-13(2)3/h5-8,13H,4,9-12H2,1-3H3,(H3,17,18,19)
InChIKeyLEFIUFPMRXTJAQ-UHFFFAOYSA-N
XLogP2.67
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053690
1-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111070759
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethylguanidine
CID 55063954
1,3-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 110925827
1-ethyl-3-propan-2-yl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111125470
1-(4-methylphenyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111070711
2-[(2-bromophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 110912324
2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111047522
1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 110945880
1-(2-methylpropyl)-2-[(2-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111073096
1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110945879
1,1-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111070705

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(2-methylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine (CID 111070700) is 1-(2-methylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2-methylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(2-methylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine is CCCOCc1ccccc1C/N=C(\N)NCC(C)C.
What is the InChIKey of 1-(2-methylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine?
The InChIKey is LEFIUFPMRXTJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-4-9-20-12-15-8-6-5-7-14(15)11-19-16(17)18-10-13(2)3/h5-8,13H,4,9-12H2,1-3H3,(H3,17,18,19).
What are the key properties of 1-(2-methylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine?
1-(2-methylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine has a molecular weight of 277.41 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111070700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).