1-[(4-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine

C15H25ClN4 — CID 111131330

IUPAC1-[(4-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
SMILESCCN(CC)CCN/C(=N\C)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H25ClN4/c1-4-20(5-2)11-10-18-15(17-3)19-12-13-6-8-14(16)9-7-13/h6-9H,4-5,10-12H2,1-3H3,(H2,17,18,19)
InChIKeyIIWJGWPZPXFAMT-UHFFFAOYSA-N
MW296.85 g/mol
LogP2.35
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine

1-[(4-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine (PubChem CID 111131330) has the molecular formula C15H25ClN4 and a molecular weight of 296.85 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
PubChem CID111131330
Molecular FormulaC15H25ClN4
Molecular Weight296.85 g/mol
Exact Mass296.18
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
SMILESCCN(CC)CCN/C(=N\C)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H25ClN4/c1-4-20(5-2)11-10-18-15(17-3)19-12-13-6-8-14(16)9-7-13/h6-9H,4-5,10-12H2,1-3H3,(H2,17,18,19)
InChIKeyIIWJGWPZPXFAMT-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-[4-(diethylamino)butyl]-2-methylguanidine;hydroiodide
CID 111130725
1-[(3-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
CID 111176346
1-[(4-chlorophenyl)methyl]-2-methyl-3-propylguanidine
CID 111131872
1-[2-[butyl(methyl)amino]ethyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111780665
1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111131350
1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978169
1-[(4-chlorophenyl)methyl]-3-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 111131612
1-[(4-chlorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981419
1-[4-(diethylamino)butyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111854346
1-[(4-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111125183
1-(2-butoxyethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111131858
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
CID 111709043

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine (CID 111131330) is 1-[(4-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine is CCN(CC)CCN/C(=N\C)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine?
The InChIKey is IIWJGWPZPXFAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN4/c1-4-20(5-2)11-10-18-15(17-3)19-12-13-6-8-14(16)9-7-13/h6-9H,4-5,10-12H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine?
1-[(4-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-[(4-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine is sourced from PubChem (CID 111131330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).