2-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]guanidine

C13H20ClN3O — CID 158736954

IUPAC2-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]guanidine
SMILESCc1cc(OCCN=C(N)N)c(C(C)C)cc1Cl
InChIInChI=1S/C13H20ClN3O/c1-8(2)10-7-11(14)9(3)6-12(10)18-5-4-17-13(15)16/h6-8H,4-5H2,1-3H3,(H4,15,16,17)
InChIKeyVAFMUIWXPGGCAE-UHFFFAOYSA-N
MW269.78 g/mol
LogP2.42
Rot. Bonds5

About 2-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]guanidine

2-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]guanidine (PubChem CID 158736954) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 2-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]guanidine
PubChem CID158736954
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name2-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]guanidine
SMILESCc1cc(OCCN=C(N)N)c(C(C)C)cc1Cl
InChIInChI=1S/C13H20ClN3O/c1-8(2)10-7-11(14)9(3)6-12(10)18-5-4-17-13(15)16/h6-8H,4-5H2,1-3H3,(H4,15,16,17)
InChIKeyVAFMUIWXPGGCAE-UHFFFAOYSA-N
XLogP2.42
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromopropoxy)-4-chloro-5-methyl-2-propan-2-ylbenzene
CID 154267384
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-methylethanamine
CID 62584526
2-[2-(3-chloro-4-methylphenoxy)ethyl]guanidine
CID 154150076
N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]propan-1-amine
CID 63517061
N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 63516251
2-[2-(2-chloro-6-methylphenoxy)ethyl]guanidine
CID 154250335
1-[4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)butyl]-4-methylpiperazine;hydrochloride
CID 2992990
6-(5-chloro-4-methyl-2-propoxyphenyl)heptan-3-amine
CID 83937721
5-(5-chloro-4-methyl-2-propoxyphenyl)hexane-2,3-diol
CID 83937822
1-chloro-2-methyl-5-(3-methylhex-4-yn-2-yl)-4-propoxybenzene
CID 83937789
2-[3-(2,5-dimethylphenoxy)propyl]guanidine
CID 95444582
N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]oxan-4-amine
CID 63100218

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]guanidine?
The IUPAC name of 2-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]guanidine (CID 158736954) is 2-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]guanidine.
What is the SMILES notation for 2-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]guanidine?
The canonical SMILES for 2-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]guanidine is Cc1cc(OCCN=C(N)N)c(C(C)C)cc1Cl.
What is the InChIKey of 2-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]guanidine?
The InChIKey is VAFMUIWXPGGCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-8(2)10-7-11(14)9(3)6-12(10)18-5-4-17-13(15)16/h6-8H,4-5H2,1-3H3,(H4,15,16,17).
What are the key properties of 2-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]guanidine?
2-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]guanidine has a molecular weight of 269.78 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]guanidine is sourced from PubChem (CID 158736954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).