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

C16H27ClN4 — CID 111781588

IUPAC1-[2-[butyl(methyl)amino]ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine
SMILESCCCCN(C)CCN/C(=N\C)NCc1ccccc1Cl
InChIInChI=1S/C16H27ClN4/c1-4-5-11-21(3)12-10-19-16(18-2)20-13-14-8-6-7-9-15(14)17/h6-9H,4-5,10-13H2,1-3H3,(H2,18,19,20)
InChIKeyWEHOZQOHVUMDDY-UHFFFAOYSA-N
MW310.87 g/mol
LogP2.74
Rot. Bonds8

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

1-[2-[butyl(methyl)amino]ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine (PubChem CID 111781588) has the molecular formula C16H27ClN4 and a molecular weight of 310.87 g/mol. Its IUPAC name is 1-[2-[butyl(methyl)amino]ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[butyl(methyl)amino]ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine
PubChem CID111781588
Molecular FormulaC16H27ClN4
Molecular Weight310.87 g/mol
Exact Mass310.19
IUPAC Name1-[2-[butyl(methyl)amino]ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine
SMILESCCCCN(C)CCN/C(=N\C)NCc1ccccc1Cl
InChIInChI=1S/C16H27ClN4/c1-4-5-11-21(3)12-10-19-16(18-2)20-13-14-8-6-7-9-15(14)17/h6-9H,4-5,10-13H2,1-3H3,(H2,18,19,20)
InChIKeyWEHOZQOHVUMDDY-UHFFFAOYSA-N
XLogP2.74
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 52.74
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-[(2-chlorophenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111175114
1-[(2-chlorophenyl)methyl]-3-[2-[ethyl(propyl)amino]ethyl]-2-methylguanidine
CID 111835467
1-[2-[butyl(methyl)amino]ethyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111780665
1-[2-[butyl(methyl)amino]ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111783491
1-butyl-3-[2-[butyl(methyl)amino]ethyl]-2-methylguanidine
CID 111781324
1-[2-[butyl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111783177
1-[(2-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111175686
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111650344
1-[(2-chlorophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001635
1-[(2,4-dichlorophenyl)methyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111197463
1-[2-[butyl(methyl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111781842
1-[2-(tert-butylamino)ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine
CID 111761765

Frequently Asked Questions

What is the IUPAC name of 1-[2-[butyl(methyl)amino]ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-[butyl(methyl)amino]ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine (CID 111781588) is 1-[2-[butyl(methyl)amino]ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[butyl(methyl)amino]ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-[butyl(methyl)amino]ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine is CCCCN(C)CCN/C(=N\C)NCc1ccccc1Cl.
What is the InChIKey of 1-[2-[butyl(methyl)amino]ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine?
The InChIKey is WEHOZQOHVUMDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4/c1-4-5-11-21(3)12-10-19-16(18-2)20-13-14-8-6-7-9-15(14)17/h6-9H,4-5,10-13H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[2-[butyl(methyl)amino]ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine?
1-[2-[butyl(methyl)amino]ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine has a molecular weight of 310.87 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[butyl(methyl)amino]ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111781588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).