1-[(4-chlorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine

C12H16ClN3 — CID 110981419

IUPAC1-[(4-chlorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClN3/c1-3-8-15-12(14-2)16-9-10-4-6-11(13)7-5-10/h3-7H,1,8-9H2,2H3,(H2,14,15,16)
InChIKeyYAXSHROCVHJBLX-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.19
Rot. Bonds4

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

1-[(4-chlorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine (PubChem CID 110981419) has the molecular formula C12H16ClN3 and a molecular weight of 237.73 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
PubChem CID110981419
Molecular FormulaC12H16ClN3
Molecular Weight237.73 g/mol
Exact Mass237.10
IUPAC Name1-[(4-chlorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClN3/c1-3-8-15-12(14-2)16-9-10-4-6-11(13)7-5-10/h3-7H,1,8-9H2,2H3,(H2,14,15,16)
InChIKeyYAXSHROCVHJBLX-UHFFFAOYSA-N
XLogP2.19
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.19
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110983164
1-[(4-chlorophenyl)methyl]-2-methyl-3-propylguanidine
CID 111131872
N-methyl-4-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 110979602
2-methyl-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981678
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine
CID 110982055
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110979967
1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-prop-2-enylguanidine
CID 110980785
N,N-diethyl-4-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 110979598
1-[(4-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
CID 111131330
1-[(4-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111125183
1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978169
1-[(4-chlorophenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111130694

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine (CID 110981419) is 1-[(4-chlorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine is C=CCN/C(=N\C)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine?
The InChIKey is YAXSHROCVHJBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3/c1-3-8-15-12(14-2)16-9-10-4-6-11(13)7-5-10/h3-7H,1,8-9H2,2H3,(H2,14,15,16).
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine?
1-[(4-chlorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine has a molecular weight of 237.73 g/mol, XLogP of 2.19, 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-prop-2-enylguanidine is sourced from PubChem (CID 110981419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).