2-[(4-chloro-2-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine

C13H20ClN3O2 — CID 111806766

IUPAC2-[(4-chloro-2-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)N/C(N)=N/Cc1ccc(Cl)cc1OC
InChIInChI=1S/C13H20ClN3O2/c1-9(8-18-2)17-13(15)16-7-10-4-5-11(14)6-12(10)19-3/h4-6,9H,7-8H2,1-3H3,(H3,15,16,17)
InChIKeyOPMOZGXNSDVNGF-UHFFFAOYSA-N
MW285.78 g/mol
LogP1.79
Rot. Bonds6

About 2-[(4-chloro-2-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine

2-[(4-chloro-2-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine (PubChem CID 111806766) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.78 g/mol. Its IUPAC name is 2-[(4-chloro-2-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name2-[(4-chloro-2-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
PubChem CID111806766
Molecular FormulaC13H20ClN3O2
Molecular Weight285.78 g/mol
Exact Mass285.12
IUPAC Name2-[(4-chloro-2-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)N/C(N)=N/Cc1ccc(Cl)cc1OC
InChIInChI=1S/C13H20ClN3O2/c1-9(8-18-2)17-13(15)16-7-10-4-5-11(14)6-12(10)19-3/h4-6,9H,7-8H2,1-3H3,(H3,15,16,17)
InChIKeyOPMOZGXNSDVNGF-UHFFFAOYSA-N
XLogP1.79
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2,4-dimethoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111044248
2-[3-(2,4-dichlorophenyl)propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111600630
2-[(2-fluorophenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111026675
2-[3-(2,4-dichlorophenoxy)propyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111085053
2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111721868
2-[(2-ethoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111044339
1-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine
CID 111031466
2-[(2-ethylphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111817664
1-(1-methoxypropan-2-yl)-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111086938
2-[(4-chloro-2-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide
CID 111806809
1-butan-2-yl-2-[(4-chloro-2-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111545260
2-[(2,4-dimethoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111044199

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 2-[(4-chloro-2-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine (CID 111806766) is 2-[(4-chloro-2-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 2-[(4-chloro-2-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 2-[(4-chloro-2-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine is COCC(C)N/C(N)=N/Cc1ccc(Cl)cc1OC.
What is the InChIKey of 2-[(4-chloro-2-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine?
The InChIKey is OPMOZGXNSDVNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2/c1-9(8-18-2)17-13(15)16-7-10-4-5-11(14)6-12(10)19-3/h4-6,9H,7-8H2,1-3H3,(H3,15,16,17).
What are the key properties of 2-[(4-chloro-2-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine?
2-[(4-chloro-2-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine has a molecular weight of 285.78 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 111806766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).