1-tert-butyl-2-[2-(2-chlorophenyl)ethyl]guanidine

C13H20ClN3 — CID 111044364

IUPAC1-tert-butyl-2-[2-(2-chlorophenyl)ethyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CCc1ccccc1Cl
InChIInChI=1S/C13H20ClN3/c1-13(2,3)17-12(15)16-9-8-10-6-4-5-7-11(10)14/h4-7H,8-9H2,1-3H3,(H3,15,16,17)
InChIKeyOXIKFYDJUITTIN-UHFFFAOYSA-N
MW253.78 g/mol
LogP2.59
Rot. Bonds3

About 1-tert-butyl-2-[2-(2-chlorophenyl)ethyl]guanidine

1-tert-butyl-2-[2-(2-chlorophenyl)ethyl]guanidine (PubChem CID 111044364) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(2-chlorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(2-chlorophenyl)ethyl]guanidine
PubChem CID111044364
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name1-tert-butyl-2-[2-(2-chlorophenyl)ethyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CCc1ccccc1Cl
InChIInChI=1S/C13H20ClN3/c1-13(2,3)17-12(15)16-9-8-10-6-4-5-7-11(10)14/h4-7H,8-9H2,1-3H3,(H3,15,16,17)
InChIKeyOXIKFYDJUITTIN-UHFFFAOYSA-N
XLogP2.59
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 52.59
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

2-[2-(2-chlorophenyl)ethyl]-1-phenylguanidine;hydroiodide
CID 110925966
1-butan-2-yl-2-[2-(2-chlorophenyl)ethyl]guanidine
CID 110920367
2-[2-(2-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111044381
2-[2-(2-chlorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111044414
1-tert-butyl-2-[2-(2-chlorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111100253
1-tert-butyl-2-[2-(2-chlorophenyl)-2-hydroxypropyl]guanidine;hydroiodide
CID 110061971
1-tert-butyl-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine
CID 110967304
2-[2-(2-chlorophenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111044372
1-tert-butyl-2-[2-(4-tert-butylphenyl)ethyl]guanidine;hydroiodide
CID 111045125
1-tert-butyl-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 62364401
1-tert-butyl-2-(2-quinolin-2-ylethyl)guanidine
CID 119120802
1-tert-butyl-2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine
CID 111813808

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2-(2-chlorophenyl)ethyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[2-(2-chlorophenyl)ethyl]guanidine (CID 111044364) is 1-tert-butyl-2-[2-(2-chlorophenyl)ethyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[2-(2-chlorophenyl)ethyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[2-(2-chlorophenyl)ethyl]guanidine is CC(C)(C)N/C(N)=N/CCc1ccccc1Cl.
What is the InChIKey of 1-tert-butyl-2-[2-(2-chlorophenyl)ethyl]guanidine?
The InChIKey is OXIKFYDJUITTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-13(2,3)17-12(15)16-9-8-10-6-4-5-7-11(10)14/h4-7H,8-9H2,1-3H3,(H3,15,16,17).
What are the key properties of 1-tert-butyl-2-[2-(2-chlorophenyl)ethyl]guanidine?
1-tert-butyl-2-[2-(2-chlorophenyl)ethyl]guanidine has a molecular weight of 253.78 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-(2-chlorophenyl)ethyl]guanidine is sourced from PubChem (CID 111044364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).