1-[(3-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine

C15H25ClN4 — CID 111176346

IUPAC1-[(3-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
SMILESCCN(CC)CCN/C(=N\C)NCc1cccc(Cl)c1
InChIInChI=1S/C15H25ClN4/c1-4-20(5-2)10-9-18-15(17-3)19-12-13-7-6-8-14(16)11-13/h6-8,11H,4-5,9-10,12H2,1-3H3,(H2,17,18,19)
InChIKeyJWKZNQYPAKDJPH-UHFFFAOYSA-N
MW296.85 g/mol
LogP2.35
Rot. Bonds7

About 1-[(3-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine

1-[(3-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine (PubChem CID 111176346) has the molecular formula C15H25ClN4 and a molecular weight of 296.85 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
PubChem CID111176346
Molecular FormulaC15H25ClN4
Molecular Weight296.85 g/mol
Exact Mass296.18
IUPAC Name1-[(3-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
SMILESCCN(CC)CCN/C(=N\C)NCc1cccc(Cl)c1
InChIInChI=1S/C15H25ClN4/c1-4-20(5-2)10-9-18-15(17-3)19-12-13-7-6-8-14(16)11-13/h6-8,11H,4-5,9-10,12H2,1-3H3,(H2,17,18,19)
InChIKeyJWKZNQYPAKDJPH-UHFFFAOYSA-N
XLogP2.35
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.85
LogP ≤ 52.35
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-[(4-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
CID 111131330
1-[(3-chlorophenyl)methyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111177238
1-[2-(3-chlorophenyl)ethyl]-3-[3-(diethylamino)propyl]-2-methylguanidine
CID 111357830
1-[(3-chlorophenyl)methyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine
CID 111761803
2-[(3-chlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine
CID 111177116
1-[(4-chlorophenyl)methyl]-3-[4-(diethylamino)butyl]-2-methylguanidine;hydroiodide
CID 111130725
1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]-2-methylguanidine
CID 111176582
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111175986
1-[3-(diethylamino)propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267962
1-[(3-chlorophenyl)methyl]-3-(3-cyclopropylpropyl)-2-methylguanidine
CID 111792982
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111175985
1-[4-(diethylamino)butyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111854346

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine (CID 111176346) is 1-[(3-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine is CCN(CC)CCN/C(=N\C)NCc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine?
The InChIKey is JWKZNQYPAKDJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN4/c1-4-20(5-2)10-9-18-15(17-3)19-12-13-7-6-8-14(16)11-13/h6-8,11H,4-5,9-10,12H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine?
1-[(3-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine has a molecular weight of 296.85 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine is sourced from PubChem (CID 111176346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).