1-[2-(4-chlorophenyl)ethyl]-2-propylguanidine

C12H18ClN3 — CID 62362687

IUPAC1-[2-(4-chlorophenyl)ethyl]-2-propylguanidine
SMILESCCC/N=C(\N)NCCc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClN3/c1-2-8-15-12(14)16-9-7-10-3-5-11(13)6-4-10/h3-6H,2,7-9H2,1H3,(H3,14,15,16)
InChIKeyJNVMZDJYCAVZOZ-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.20
Rot. Bonds5

About 1-[2-(4-chlorophenyl)ethyl]-2-propylguanidine

1-[2-(4-chlorophenyl)ethyl]-2-propylguanidine (PubChem CID 62362687) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-2-propylguanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-2-propylguanidine
PubChem CID62362687
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-2-propylguanidine
SMILESCCC/N=C(\N)NCCc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClN3/c1-2-8-15-12(14)16-9-7-10-3-5-11(13)6-4-10/h3-6H,2,7-9H2,1H3,(H3,14,15,16)
InChIKeyJNVMZDJYCAVZOZ-UHFFFAOYSA-N
XLogP2.20
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.20
H-Bond Donors ≤ 52
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

1-[2-(4-chlorophenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111024774
1-[2-(4-methylsulfonylphenyl)ethyl]-2-propylguanidine;hydroiodide
CID 111815183
1-[2-(3,5-dimethylphenyl)ethyl]-2-propylguanidine
CID 111818678
1-[2-(2,6-dichlorophenyl)ethyl]-2-propylguanidine;hydroiodide
CID 111078654
1-[3-(4-chlorophenyl)propyl]-2-(2-methylprop-2-enyl)guanidine
CID 111094494
1-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111024794
1-[2-(4-ethylphenyl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111435778
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026
2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881
1,2-bis(2-phenylethyl)guanidine
CID 111022877
2-[2-(5-chloro-2-ethoxyphenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 109467868
1-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-2-propylguanidine
CID 111975693

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-2-propylguanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-2-propylguanidine (CID 62362687) is 1-[2-(4-chlorophenyl)ethyl]-2-propylguanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-2-propylguanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-2-propylguanidine is CCC/N=C(\N)NCCc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-2-propylguanidine?
The InChIKey is JNVMZDJYCAVZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c1-2-8-15-12(14)16-9-7-10-3-5-11(13)6-4-10/h3-6H,2,7-9H2,1H3,(H3,14,15,16).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-2-propylguanidine?
1-[2-(4-chlorophenyl)ethyl]-2-propylguanidine has a molecular weight of 239.75 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-2-propylguanidine is sourced from PubChem (CID 62362687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).