1-phenyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine

C16H25N3O — CID 111800092

IUPAC1-phenyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine
SMILESCC(C)C1OCCCC1C/N=C(\N)Nc1ccccc1
InChIInChI=1S/C16H25N3O/c1-12(2)15-13(7-6-10-20-15)11-18-16(17)19-14-8-4-3-5-9-14/h3-5,8-9,12-13,15H,6-7,10-11H2,1-2H3,(H3,17,18,19)
InChIKeyMTYNGYUSSFKBLG-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.86
Rot. Bonds4

About 1-phenyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine

1-phenyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine (PubChem CID 111800092) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-phenyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-phenyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine
PubChem CID111800092
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name1-phenyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine
SMILESCC(C)C1OCCCC1C/N=C(\N)Nc1ccccc1
InChIInChI=1S/C16H25N3O/c1-12(2)15-13(7-6-10-20-15)11-18-16(17)19-14-8-4-3-5-9-14/h3-5,8-9,12-13,15H,6-7,10-11H2,1-2H3,(H3,17,18,19)
InChIKeyMTYNGYUSSFKBLG-UHFFFAOYSA-N
XLogP2.86
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.86
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'}

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Related Compounds

1-(4-methoxyphenyl)-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine
CID 111800074
2-[(2-methylcyclohexyl)methyl]-1-phenylguanidine;hydroiodide
CID 110912555
2-[(2-methylcyclopropyl)methyl]-1-phenylguanidine
CID 115600996
1-(3,5-dimethylphenyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111075070
1-(1-methoxypropan-2-yl)-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine
CID 111800036
2-(cyclopropylmethyl)-1-phenylguanidine
CID 62364047
2-[[2-(methanesulfonamido)cyclohexyl]methyl]-1-phenylguanidine;hydroiodide
CID 120973222
2-[3-(oxolan-2-ylmethoxy)propyl]-1-phenylguanidine
CID 110913496
1-cyclopentyl-2-[(2-propan-2-yloxolan-3-yl)methyl]guanidine
CID 119146529
1-cyclopentyl-2-[(2-propan-2-yloxolan-3-yl)methyl]guanidine;hydroiodide
CID 119146528
1,1,3,3-tetramethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine
CID 111800070
1,3-diethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide
CID 86813294

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine?
The IUPAC name of 1-phenyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine (CID 111800092) is 1-phenyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-phenyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine?
The canonical SMILES for 1-phenyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine is CC(C)C1OCCCC1C/N=C(\N)Nc1ccccc1.
What is the InChIKey of 1-phenyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine?
The InChIKey is MTYNGYUSSFKBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-12(2)15-13(7-6-10-20-15)11-18-16(17)19-14-8-4-3-5-9-14/h3-5,8-9,12-13,15H,6-7,10-11H2,1-2H3,(H3,17,18,19).
What are the key properties of 1-phenyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine?
1-phenyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine has a molecular weight of 275.40 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine is sourced from PubChem (CID 111800092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).