1-tert-butyl-2-[2-(2-chlorophenoxy)propyl]guanidine

C14H22ClN3O — CID 111821492

IUPAC1-tert-butyl-2-[2-(2-chlorophenoxy)propyl]guanidine
SMILESCC(C/N=C(\N)NC(C)(C)C)Oc1ccccc1Cl
InChIInChI=1S/C14H22ClN3O/c1-10(9-17-13(16)18-14(2,3)4)19-12-8-6-5-7-11(12)15/h5-8,10H,9H2,1-4H3,(H3,16,17,18)
InChIKeyZYBCLVZPBCJILP-UHFFFAOYSA-N
MW283.80 g/mol
LogP2.81
Rot. Bonds4

About 1-tert-butyl-2-[2-(2-chlorophenoxy)propyl]guanidine

1-tert-butyl-2-[2-(2-chlorophenoxy)propyl]guanidine (PubChem CID 111821492) has the molecular formula C14H22ClN3O and a molecular weight of 283.80 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(2-chlorophenoxy)propyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(2-chlorophenoxy)propyl]guanidine
PubChem CID111821492
Molecular FormulaC14H22ClN3O
Molecular Weight283.80 g/mol
Exact Mass283.15
IUPAC Name1-tert-butyl-2-[2-(2-chlorophenoxy)propyl]guanidine
SMILESCC(C/N=C(\N)NC(C)(C)C)Oc1ccccc1Cl
InChIInChI=1S/C14H22ClN3O/c1-10(9-17-13(16)18-14(2,3)4)19-12-8-6-5-7-11(12)15/h5-8,10H,9H2,1-4H3,(H3,16,17,18)
InChIKeyZYBCLVZPBCJILP-UHFFFAOYSA-N
XLogP2.81
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 52.81
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

2-[2-(2-chlorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111821479
2-[2-(2-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine
CID 111821490
2-[2-(2-chlorophenoxy)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111821493
2-[2-(2-chlorophenoxy)propyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111821474
2-[2-(4-bromophenoxy)propyl]-1-tert-butylguanidine;hydroiodide
CID 119148338
2-[2-(2-chlorophenoxy)propyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111521823
1-tert-butyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111030287
1-tert-butyl-2-[2-(2-chlorophenyl)ethyl]guanidine
CID 111044364
1-tert-butyl-2-[2-(2-chlorophenyl)-2-hydroxypropyl]guanidine;hydroiodide
CID 110061971
1-tert-butyl-2-[2-(2-chlorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111100253
2-[2-(2-chlorophenoxy)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111491536
2-[2-(2-bromophenoxy)propyl]-1-(2-methoxyphenyl)guanidine
CID 111752766

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2-(2-chlorophenoxy)propyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[2-(2-chlorophenoxy)propyl]guanidine (CID 111821492) is 1-tert-butyl-2-[2-(2-chlorophenoxy)propyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[2-(2-chlorophenoxy)propyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[2-(2-chlorophenoxy)propyl]guanidine is CC(C/N=C(\N)NC(C)(C)C)Oc1ccccc1Cl.
What is the InChIKey of 1-tert-butyl-2-[2-(2-chlorophenoxy)propyl]guanidine?
The InChIKey is ZYBCLVZPBCJILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O/c1-10(9-17-13(16)18-14(2,3)4)19-12-8-6-5-7-11(12)15/h5-8,10H,9H2,1-4H3,(H3,16,17,18).
What are the key properties of 1-tert-butyl-2-[2-(2-chlorophenoxy)propyl]guanidine?
1-tert-butyl-2-[2-(2-chlorophenoxy)propyl]guanidine has a molecular weight of 283.80 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-(2-chlorophenoxy)propyl]guanidine is sourced from PubChem (CID 111821492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).