1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine

C16H26ClN3O — CID 111175339

IUPAC1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
SMILESC/N=C(\NCCOCCC(C)C)NCc1ccccc1Cl
InChIInChI=1S/C16H26ClN3O/c1-13(2)8-10-21-11-9-19-16(18-3)20-12-14-6-4-5-7-15(14)17/h4-7,13H,8-12H2,1-3H3,(H2,18,19,20)
InChIKeyJNFSYLPMWJOPLK-UHFFFAOYSA-N
MW311.86 g/mol
LogP3.07
Rot. Bonds8

About 1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine

1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine (PubChem CID 111175339) has the molecular formula C16H26ClN3O and a molecular weight of 311.86 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
PubChem CID111175339
Molecular FormulaC16H26ClN3O
Molecular Weight311.86 g/mol
Exact Mass311.18
IUPAC Name1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
SMILESC/N=C(\NCCOCCC(C)C)NCc1ccccc1Cl
InChIInChI=1S/C16H26ClN3O/c1-13(2)8-10-21-11-9-19-16(18-3)20-12-14-6-4-5-7-15(14)17/h4-7,13H,8-12H2,1-3H3,(H2,18,19,20)
InChIKeyJNFSYLPMWJOPLK-UHFFFAOYSA-N
XLogP3.07
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360528
1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111964300
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971340
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111362701
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971447
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111902045
1-[(2-chlorophenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111175114
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine
CID 110979385
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111970589
1-(2-butoxyethyl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111883206
1-[(2-chlorophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001635
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971458

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine (CID 111175339) is 1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine is C/N=C(\NCCOCCC(C)C)NCc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine?
The InChIKey is JNFSYLPMWJOPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O/c1-13(2)8-10-21-11-9-19-16(18-3)20-12-14-6-4-5-7-15(14)17/h4-7,13H,8-12H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine?
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine has a molecular weight of 311.86 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine is sourced from PubChem (CID 111175339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).