2-[(3-chloro-4-methoxyphenyl)methyl]-1,3-diethylguanidine

C13H20ClN3O — CID 86779407

IUPAC2-[(3-chloro-4-methoxyphenyl)methyl]-1,3-diethylguanidine
SMILESCCNC(=NCc1ccc(OC)c(Cl)c1)NCC
InChIInChI=1S/C13H20ClN3O/c1-4-15-13(16-5-2)17-9-10-6-7-12(18-3)11(14)8-10/h6-8H,4-5,9H2,1-3H3,(H2,15,16,17)
InChIKeyMSNNHMVGOVXLCQ-UHFFFAOYSA-N
MW269.78 g/mol
LogP2.42
Rot. Bonds5

About 2-[(3-chloro-4-methoxyphenyl)methyl]-1,3-diethylguanidine

2-[(3-chloro-4-methoxyphenyl)methyl]-1,3-diethylguanidine (PubChem CID 86779407) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 2-[(3-chloro-4-methoxyphenyl)methyl]-1,3-diethylguanidine.

Molecular Properties

Compound Name2-[(3-chloro-4-methoxyphenyl)methyl]-1,3-diethylguanidine
PubChem CID86779407
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name2-[(3-chloro-4-methoxyphenyl)methyl]-1,3-diethylguanidine
SMILESCCNC(=NCc1ccc(OC)c(Cl)c1)NCC
InChIInChI=1S/C13H20ClN3O/c1-4-15-13(16-5-2)17-9-10-6-7-12(18-3)11(14)8-10/h6-8H,4-5,9H2,1-3H3,(H2,15,16,17)
InChIKeyMSNNHMVGOVXLCQ-UHFFFAOYSA-N
XLogP2.42
TPSA45.65 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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-((4-Methoxyphenyl)methyl)-N',N''-dimethylguanidine
CID 42765
1-(4-Butoxy-3-chlorobenzyl)guanidine
CID 540364
2-[(3-Chloro-4-methoxyphenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride
CID 12224379
1-Carbamimidamido-N-[(3-chloro-4-ethoxyphenyl)methyl]methanimidamide hydrochloride
CID 11957305
N-(3-chloro-4-methoxybenzyl)-2-methyl-2-propanamine hydrochloride
CID 2981618
1-Carbamimidamido-N-{[3-chloro-4-(2-methylpropoxy)phenyl]methyl}methanimidamide hydrochloride
CID 12005616
2-[(3-Chloro-4-propan-2-yloxyphenyl)methyl]-1-(diaminomethylidene)guanidine
CID 1941265
3-Chloro-4-methoxybenzylamine
CID 738038
1-(3-Chloro-4-Propoxyphenyl)methanamine
CID 12224367
6-[3-(2-chlorophenoxy)propylimino]-2-phenyl-2,5-dihydro-1H-1,3,5-triazin-4-amine;hydrochloride
CID 136033425
((3-Chloro-4-methoxyphenyl)methyl)(methyl)amine
CID 20709330
2-[2-(3-Chloro-4-propan-2-yloxyphenyl)ethyl]-1-(diaminomethylidene)guanidine
CID 2896331

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methoxyphenyl)methyl]-1,3-diethylguanidine?
The IUPAC name of 2-[(3-chloro-4-methoxyphenyl)methyl]-1,3-diethylguanidine (CID 86779407) is 2-[(3-chloro-4-methoxyphenyl)methyl]-1,3-diethylguanidine.
What is the SMILES notation for 2-[(3-chloro-4-methoxyphenyl)methyl]-1,3-diethylguanidine?
The canonical SMILES for 2-[(3-chloro-4-methoxyphenyl)methyl]-1,3-diethylguanidine is CCNC(=NCc1ccc(OC)c(Cl)c1)NCC.
What is the InChIKey of 2-[(3-chloro-4-methoxyphenyl)methyl]-1,3-diethylguanidine?
The InChIKey is MSNNHMVGOVXLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-4-15-13(16-5-2)17-9-10-6-7-12(18-3)11(14)8-10/h6-8H,4-5,9H2,1-3H3,(H2,15,16,17).
What are the key properties of 2-[(3-chloro-4-methoxyphenyl)methyl]-1,3-diethylguanidine?
2-[(3-chloro-4-methoxyphenyl)methyl]-1,3-diethylguanidine 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-[(3-chloro-4-methoxyphenyl)methyl]-1,3-diethylguanidine is sourced from PubChem (CID 86779407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).