2-[3-(4-chloro-2-methylphenoxy)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide

C15H25ClIN3O — CID 111079500

IUPAC2-[3-(4-chloro-2-methylphenoxy)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide
SMILESCc1cc(Cl)ccc1OCCCN=C(N(C)C)N(C)C.I
InChIInChI=1S/C15H24ClN3O.HI/c1-12-11-13(16)7-8-14(12)20-10-6-9-17-15(18(2)3)19(4)5;/h7-8,11H,6,9-10H2,1-5H3;1H
InChIKeyDBNTVLAPTRSNII-UHFFFAOYSA-N
MW425.74 g/mol
LogP3.51
Rot. Bonds5

About 2-[3-(4-chloro-2-methylphenoxy)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide

2-[3-(4-chloro-2-methylphenoxy)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide (PubChem CID 111079500) has the molecular formula C15H25ClIN3O and a molecular weight of 425.74 g/mol. Its IUPAC name is 2-[3-(4-chloro-2-methylphenoxy)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(4-chloro-2-methylphenoxy)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide
PubChem CID111079500
Molecular FormulaC15H25ClIN3O
Molecular Weight425.74 g/mol
Exact Mass425.07
IUPAC Name2-[3-(4-chloro-2-methylphenoxy)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide
SMILESCc1cc(Cl)ccc1OCCCN=C(N(C)C)N(C)C.I
InChIInChI=1S/C15H24ClN3O.HI/c1-12-11-13(16)7-8-14(12)20-10-6-9-17-15(18(2)3)19(4)5;/h7-8,11H,6,9-10H2,1-5H3;1H
InChIKeyDBNTVLAPTRSNII-UHFFFAOYSA-N
XLogP3.51
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.74
LogP ≤ 53.51
H-Bond Donors ≤ 50
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 110926694
4-chloro-1-(4-chlorobutoxy)-2-methylbenzene
CID 12928638
4-chloro-1-(2-isothiocyanatoethoxy)-2-methylbenzene
CID 82081274
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
1-(2-azidoethoxy)-4-chloro-2-methylbenzene
CID 61397078
4-(4-chloro-2-methylphenoxy)-N'-hydroxybutanimidamide
CID 24697005
4-chloro-2-methyl-1-(4-methylpentoxy)benzene
CID 151139968
3-[3-(4-chloro-2-methylphenoxy)propoxy]propan-1-amine
CID 82353373
1-(4-chloro-2-methylphenoxy)-4-methylpentan-3-one
CID 92931875
2-(dimethylamino)ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 169177778
3-(4-chloro-2-methylphenoxy)propanehydrazide
CID 63574293
4-[2-(4-chloro-2-methylphenoxy)ethylsulfanyl]aniline
CID 39403149

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-2-methylphenoxy)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The IUPAC name of 2-[3-(4-chloro-2-methylphenoxy)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide (CID 111079500) is 2-[3-(4-chloro-2-methylphenoxy)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide.
What is the SMILES notation for 2-[3-(4-chloro-2-methylphenoxy)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The canonical SMILES for 2-[3-(4-chloro-2-methylphenoxy)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide is Cc1cc(Cl)ccc1OCCCN=C(N(C)C)N(C)C.I.
What is the InChIKey of 2-[3-(4-chloro-2-methylphenoxy)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The InChIKey is DBNTVLAPTRSNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O.HI/c1-12-11-13(16)7-8-14(12)20-10-6-9-17-15(18(2)3)19(4)5;/h7-8,11H,6,9-10H2,1-5H3;1H.
What are the key properties of 2-[3-(4-chloro-2-methylphenoxy)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
2-[3-(4-chloro-2-methylphenoxy)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide has a molecular weight of 425.74 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-2-methylphenoxy)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide is sourced from PubChem (CID 111079500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).