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

C13H18ClN3O — CID 110918050

IUPAC2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]guanidine
SMILESNC(N)=NCC1(c2cccc(Cl)c2)CCOCC1
InChIInChI=1S/C13H18ClN3O/c14-11-3-1-2-10(8-11)13(9-17-12(15)16)4-6-18-7-5-13/h1-3,8H,4-7,9H2,(H4,15,16,17)
InChIKeySJAHTPIRVFMPDF-UHFFFAOYSA-N
MW267.76 g/mol
LogP1.66
Rot. Bonds3

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

2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]guanidine (PubChem CID 110918050) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]guanidine
PubChem CID110918050
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]guanidine
SMILESNC(N)=NCC1(c2cccc(Cl)c2)CCOCC1
InChIInChI=1S/C13H18ClN3O/c14-11-3-1-2-10(8-11)13(9-17-12(15)16)4-6-18-7-5-13/h1-3,8H,4-7,9H2,(H4,15,16,17)
InChIKeySJAHTPIRVFMPDF-UHFFFAOYSA-N
XLogP1.66
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 51.66
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

2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111081118
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179536
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111963033
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111081165
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110973566
N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methylpropan-2-amine
CID 62595127
2-[[1-(3-bromophenyl)cyclobutyl]methyl]guanidine
CID 110918036
2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1,1,3,3-tetramethylguanidine
CID 111081095
2-[[1-(4-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 110935474
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-cyclopentylguanidine;hydroiodide
CID 119148136
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404247
N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111737913

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]guanidine?
The IUPAC name of 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]guanidine (CID 110918050) is 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]guanidine.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]guanidine?
The canonical SMILES for 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]guanidine is NC(N)=NCC1(c2cccc(Cl)c2)CCOCC1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]guanidine?
The InChIKey is SJAHTPIRVFMPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c14-11-3-1-2-10(8-11)13(9-17-12(15)16)4-6-18-7-5-13/h1-3,8H,4-7,9H2,(H4,15,16,17).
What are the key properties of 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]guanidine?
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]guanidine has a molecular weight of 267.76 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]guanidine is sourced from PubChem (CID 110918050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).