1-[(4-chlorophenyl)methyl]-2-methyl-3-propylguanidine

C12H18ClN3 — CID 111131872

IUPAC1-[(4-chlorophenyl)methyl]-2-methyl-3-propylguanidine
SMILESCCCN/C(=N\C)NCc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClN3/c1-3-8-15-12(14-2)16-9-10-4-6-11(13)7-5-10/h4-7H,3,8-9H2,1-2H3,(H2,14,15,16)
InChIKeyWTOGNAOUHUFADZ-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.41
Rot. Bonds4

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

1-[(4-chlorophenyl)methyl]-2-methyl-3-propylguanidine (PubChem CID 111131872) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-methyl-3-propylguanidine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2-methyl-3-propylguanidine
PubChem CID111131872
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC Name1-[(4-chlorophenyl)methyl]-2-methyl-3-propylguanidine
SMILESCCCN/C(=N\C)NCc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClN3/c1-3-8-15-12(14-2)16-9-10-4-6-11(13)7-5-10/h4-7H,3,8-9H2,1-2H3,(H2,14,15,16)
InChIKeyWTOGNAOUHUFADZ-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

1-[(4-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
CID 111131330
1-(2-butoxyethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111131858
1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978169
1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111131350
1-[2-[butyl(methyl)amino]ethyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111780665
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111226644
1-[(4-chlorophenyl)methyl]-3-[4-(diethylamino)butyl]-2-methylguanidine;hydroiodide
CID 111130725
1-[(4-chlorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981419
3-[[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111197312
1-[(4-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111125183
1-[(4-chlorophenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111130694
1-[(4-chlorophenyl)methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111717527

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-propylguanidine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-propylguanidine (CID 111131872) is 1-[(4-chlorophenyl)methyl]-2-methyl-3-propylguanidine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-methyl-3-propylguanidine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-methyl-3-propylguanidine is CCCN/C(=N\C)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-methyl-3-propylguanidine?
The InChIKey is WTOGNAOUHUFADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c1-3-8-15-12(14-2)16-9-10-4-6-11(13)7-5-10/h4-7H,3,8-9H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-methyl-3-propylguanidine?
1-[(4-chlorophenyl)methyl]-2-methyl-3-propylguanidine 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 1-[(4-chlorophenyl)methyl]-2-methyl-3-propylguanidine is sourced from PubChem (CID 111131872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).