2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine

C15H23N3O — CID 111478573

IUPAC2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
SMILESC/N=C(\N)NCC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C15H23N3O/c1-11-5-7-12(8-6-11)14-13(4-3-9-19-14)10-18-15(16)17-2/h5-8,13-14H,3-4,9-10H2,1-2H3,(H3,16,17,18)
InChIKeyRIFWEDMWIKPNNP-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.00
Rot. Bonds3

About 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine

2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine (PubChem CID 111478573) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
PubChem CID111478573
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
SMILESC/N=C(\N)NCC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C15H23N3O/c1-11-5-7-12(8-6-11)14-13(4-3-9-19-14)10-18-15(16)17-2/h5-8,13-14H,3-4,9-10H2,1-2H3,(H3,16,17,18)
InChIKeyRIFWEDMWIKPNNP-UHFFFAOYSA-N
XLogP2.00
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.00
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

1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478585
2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620244
2,2-dimethyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111619624
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111987232
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111619900
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620436
1-(3-anilinopropyl)-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620306
2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-propylguanidine
CID 111815582
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620039
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-phenoxyethyl)guanidine
CID 111620524
2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]-3-oxopropanoic acid
CID 122065691
N-[[2-(4-methylphenyl)oxan-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119329797

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine (CID 111478573) is 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine is C/N=C(\N)NCC1CCCOC1c1ccc(C)cc1.
What is the InChIKey of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
The InChIKey is RIFWEDMWIKPNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-11-5-7-12(8-6-11)14-13(4-3-9-19-14)10-18-15(16)17-2/h5-8,13-14H,3-4,9-10H2,1-2H3,(H3,16,17,18).
What are the key properties of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine has a molecular weight of 261.37 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine is sourced from PubChem (CID 111478573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).