2-[2-(2-chlorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine

C13H20ClN3O — CID 111044414

IUPAC2-[2-(2-chlorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)N/C(N)=N/CCc1ccccc1Cl
InChIInChI=1S/C13H20ClN3O/c1-10(9-18-2)17-13(15)16-8-7-11-5-3-4-6-12(11)14/h3-6,10H,7-9H2,1-2H3,(H3,15,16,17)
InChIKeyXNCLECSWHFGMKE-UHFFFAOYSA-N
MW269.78 g/mol
LogP1.82
Rot. Bonds6

About 2-[2-(2-chlorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine

2-[2-(2-chlorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine (PubChem CID 111044414) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine
PubChem CID111044414
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name2-[2-(2-chlorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)N/C(N)=N/CCc1ccccc1Cl
InChIInChI=1S/C13H20ClN3O/c1-10(9-18-2)17-13(15)16-8-7-11-5-3-4-6-12(11)14/h3-6,10H,7-9H2,1-2H3,(H3,15,16,17)
InChIKeyXNCLECSWHFGMKE-UHFFFAOYSA-N
XLogP1.82
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 51.82
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-(1-methoxypropan-2-yl)-2-[2-(2-methylphenyl)ethyl]guanidine
CID 111031315
1-butan-2-yl-2-[2-(2-chlorophenyl)ethyl]guanidine
CID 110920367
2-[2-(2-ethoxyphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111100181
2-[3-(2,4-dichlorophenyl)propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111600630
1-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine
CID 111031466
2-[(2-ethylphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111817664
2-[2-(2,6-difluorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111060754
2-[2-(2,5-dimethoxyphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111044494
2-[(2-fluorophenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111026675
1-(1-methoxypropan-2-yl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111077790
1-(1-methoxypropan-2-yl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049808
1-tert-butyl-2-[2-(2-chlorophenyl)ethyl]guanidine
CID 111044364

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 2-[2-(2-chlorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine (CID 111044414) is 2-[2-(2-chlorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 2-[2-(2-chlorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 2-[2-(2-chlorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine is COCC(C)N/C(N)=N/CCc1ccccc1Cl.
What is the InChIKey of 2-[2-(2-chlorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine?
The InChIKey is XNCLECSWHFGMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-10(9-18-2)17-13(15)16-8-7-11-5-3-4-6-12(11)14/h3-6,10H,7-9H2,1-2H3,(H3,15,16,17).
What are the key properties of 2-[2-(2-chlorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine?
2-[2-(2-chlorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine has a molecular weight of 269.78 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 111044414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).