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

C12H18ClN3 — CID 86812915

IUPAC2-[(4-chlorophenyl)methyl]-1,3-diethylguanidine
SMILESCCNC(=NCc1ccc(Cl)cc1)NCC
InChIInChI=1S/C12H18ClN3/c1-3-14-12(15-4-2)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3,(H2,14,15,16)
InChIKeyHELSBNXNRPZNHV-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.41
Rot. Bonds4

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

2-[(4-chlorophenyl)methyl]-1,3-diethylguanidine (PubChem CID 86812915) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1,3-diethylguanidine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1,3-diethylguanidine
PubChem CID86812915
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC Name2-[(4-chlorophenyl)methyl]-1,3-diethylguanidine
SMILESCCNC(=NCc1ccc(Cl)cc1)NCC
InChIInChI=1S/C12H18ClN3/c1-3-14-12(15-4-2)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3,(H2,14,15,16)
InChIKeyHELSBNXNRPZNHV-UHFFFAOYSA-N
XLogP2.41
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

4-Chloro-N-pentylbenzenemethanamine
CID 2466110
1-[2-(4-Chlorophenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 10733647
2-[(4-Chlorophenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine
CID 9862373
1-[2-(4-Chlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylpentyl)guanidine
CID 10568910
1-[2-(4-Chlorophenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 10639616
2-[(4-Chlorophenyl)methyl]-1-(4-pyrrolidin-1-ylbutyl)guanidine
CID 10733648
2-[(4-Chlorophenyl)methyl]-1-(5-pyrrolidin-1-ylpentyl)guanidine
CID 10782132
Guanidine, (p-chlorobenzyl)-
CID 39440
4-Chloro-N,N'-dimethylbenzene-1-carboximidamide--hydrogen chloride (1/1)
CID 3027144
1-[(4-Chlorophenyl)methyl]-3-propylthiourea
CID 2122189
4-chloro-N-cyclohexyl-N'-methylbenzenecarboximidamide;hydrochloride
CID 15945810
2-[(4-Chlorophenyl)methyl]-1-(diaminomethylidene)guanidine;dihydrochloride
CID 21742268

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1,3-diethylguanidine?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1,3-diethylguanidine (CID 86812915) is 2-[(4-chlorophenyl)methyl]-1,3-diethylguanidine.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1,3-diethylguanidine?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1,3-diethylguanidine is CCNC(=NCc1ccc(Cl)cc1)NCC.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1,3-diethylguanidine?
The InChIKey is HELSBNXNRPZNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c1-3-14-12(15-4-2)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3,(H2,14,15,16).
What are the key properties of 2-[(4-chlorophenyl)methyl]-1,3-diethylguanidine?
2-[(4-chlorophenyl)methyl]-1,3-diethylguanidine has a molecular weight of 239.75 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1,3-diethylguanidine is sourced from PubChem (CID 86812915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).