1-butyl-3-[2-(2-chlorophenyl)ethyl]-1,2-dimethylguanidine

C15H24ClN3 — CID 111160008

IUPAC1-butyl-3-[2-(2-chlorophenyl)ethyl]-1,2-dimethylguanidine
SMILESCCCCN(C)/C(=N\C)NCCc1ccccc1Cl
InChIInChI=1S/C15H24ClN3/c1-4-5-12-19(3)15(17-2)18-11-10-13-8-6-7-9-14(13)16/h6-9H,4-5,10-12H2,1-3H3,(H,17,18)
InChIKeyHHLTXSRXVWLPQZ-UHFFFAOYSA-N
MW281.83 g/mol
LogP3.19
Rot. Bonds6

About 1-butyl-3-[2-(2-chlorophenyl)ethyl]-1,2-dimethylguanidine

1-butyl-3-[2-(2-chlorophenyl)ethyl]-1,2-dimethylguanidine (PubChem CID 111160008) has the molecular formula C15H24ClN3 and a molecular weight of 281.83 g/mol. Its IUPAC name is 1-butyl-3-[2-(2-chlorophenyl)ethyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-butyl-3-[2-(2-chlorophenyl)ethyl]-1,2-dimethylguanidine
PubChem CID111160008
Molecular FormulaC15H24ClN3
Molecular Weight281.83 g/mol
Exact Mass281.17
IUPAC Name1-butyl-3-[2-(2-chlorophenyl)ethyl]-1,2-dimethylguanidine
SMILESCCCCN(C)/C(=N\C)NCCc1ccccc1Cl
InChIInChI=1S/C15H24ClN3/c1-4-5-12-19(3)15(17-2)18-11-10-13-8-6-7-9-14(13)16/h6-9H,4-5,10-12H2,1-3H3,(H,17,18)
InChIKeyHHLTXSRXVWLPQZ-UHFFFAOYSA-N
XLogP3.19
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

3-[2-(2-chlorophenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420852
1-butyl-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111158064
3-[2-[benzyl(methyl)amino]ethyl]-1-butyl-1,2-dimethylguanidine
CID 111158859
1-[2-[butyl(methyl)amino]ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine
CID 111781588
3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide
CID 111157994
1-(2-butoxyethyl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111883206
1-butyl-3-[(2-ethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111158025
1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)-1,2-dimethylguanidine;hydroiodide
CID 111294760
1-butyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111160009
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111882777
1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine
CID 111160290
1-butyl-1,2-dimethyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111160314

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(2-chlorophenyl)ethyl]-1,2-dimethylguanidine?
The IUPAC name of 1-butyl-3-[2-(2-chlorophenyl)ethyl]-1,2-dimethylguanidine (CID 111160008) is 1-butyl-3-[2-(2-chlorophenyl)ethyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-butyl-3-[2-(2-chlorophenyl)ethyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-butyl-3-[2-(2-chlorophenyl)ethyl]-1,2-dimethylguanidine is CCCCN(C)/C(=N\C)NCCc1ccccc1Cl.
What is the InChIKey of 1-butyl-3-[2-(2-chlorophenyl)ethyl]-1,2-dimethylguanidine?
The InChIKey is HHLTXSRXVWLPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3/c1-4-5-12-19(3)15(17-2)18-11-10-13-8-6-7-9-14(13)16/h6-9H,4-5,10-12H2,1-3H3,(H,17,18).
What are the key properties of 1-butyl-3-[2-(2-chlorophenyl)ethyl]-1,2-dimethylguanidine?
1-butyl-3-[2-(2-chlorophenyl)ethyl]-1,2-dimethylguanidine has a molecular weight of 281.83 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(2-chlorophenyl)ethyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111160008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).