2-[3-(2,4-dichlorophenoxy)propyl]-1-(1-methoxypropan-2-yl)guanidine

C14H21Cl2N3O2 — CID 111085053

IUPAC2-[3-(2,4-dichlorophenoxy)propyl]-1-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)N/C(N)=N/CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H21Cl2N3O2/c1-10(9-20-2)19-14(17)18-6-3-7-21-13-5-4-11(15)8-12(13)16/h4-5,8,10H,3,6-7,9H2,1-2H3,(H3,17,18,19)
InChIKeyJMAOIWNTSGPEFZ-UHFFFAOYSA-N
MW334.25 g/mol
LogP2.70
Rot. Bonds8

About 2-[3-(2,4-dichlorophenoxy)propyl]-1-(1-methoxypropan-2-yl)guanidine

2-[3-(2,4-dichlorophenoxy)propyl]-1-(1-methoxypropan-2-yl)guanidine (PubChem CID 111085053) has the molecular formula C14H21Cl2N3O2 and a molecular weight of 334.25 g/mol. Its IUPAC name is 2-[3-(2,4-dichlorophenoxy)propyl]-1-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name2-[3-(2,4-dichlorophenoxy)propyl]-1-(1-methoxypropan-2-yl)guanidine
PubChem CID111085053
Molecular FormulaC14H21Cl2N3O2
Molecular Weight334.25 g/mol
Exact Mass333.10
IUPAC Name2-[3-(2,4-dichlorophenoxy)propyl]-1-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)N/C(N)=N/CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H21Cl2N3O2/c1-10(9-20-2)19-14(17)18-6-3-7-21-13-5-4-11(15)8-12(13)16/h4-5,8,10H,3,6-7,9H2,1-2H3,(H3,17,18,19)
InChIKeyJMAOIWNTSGPEFZ-UHFFFAOYSA-N
XLogP2.70
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[3-(2,4-dichlorophenyl)propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111600630
1-(1-methoxypropan-2-yl)-2-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 111859626
2-(2,4-dichlorophenoxy)-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 2095997
1-[3-(2,4-dichlorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235536
2-[(4-chloro-2-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111806766
2-[3-(2,4-dichlorophenoxy)propyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111085042
2-[2-(2-chlorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111044414
2-[2-(3,4-difluorophenoxy)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111806127
2-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 110926694
2-[2-(2,5-dimethoxyphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111044494
2-[3-(4-fluorophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111027900
(1E)-1-[amino-[3-(2,4-dichlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine
CID 11122005

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dichlorophenoxy)propyl]-1-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 2-[3-(2,4-dichlorophenoxy)propyl]-1-(1-methoxypropan-2-yl)guanidine (CID 111085053) is 2-[3-(2,4-dichlorophenoxy)propyl]-1-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 2-[3-(2,4-dichlorophenoxy)propyl]-1-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 2-[3-(2,4-dichlorophenoxy)propyl]-1-(1-methoxypropan-2-yl)guanidine is COCC(C)N/C(N)=N/CCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[3-(2,4-dichlorophenoxy)propyl]-1-(1-methoxypropan-2-yl)guanidine?
The InChIKey is JMAOIWNTSGPEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2N3O2/c1-10(9-20-2)19-14(17)18-6-3-7-21-13-5-4-11(15)8-12(13)16/h4-5,8,10H,3,6-7,9H2,1-2H3,(H3,17,18,19).
What are the key properties of 2-[3-(2,4-dichlorophenoxy)propyl]-1-(1-methoxypropan-2-yl)guanidine?
2-[3-(2,4-dichlorophenoxy)propyl]-1-(1-methoxypropan-2-yl)guanidine has a molecular weight of 334.25 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dichlorophenoxy)propyl]-1-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 111085053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).