1-[(4-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine

C12H18ClN3 — CID 111125183

IUPAC1-[(4-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine
SMILESC/N=C(/NCc1ccc(Cl)cc1)NC(C)C
InChIInChI=1S/C12H18ClN3/c1-9(2)16-12(14-3)15-8-10-4-6-11(13)7-5-10/h4-7,9H,8H2,1-3H3,(H2,14,15,16)
InChIKeyWIPANUIHWJRQHY-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.41
Rot. Bonds3

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

1-[(4-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine (PubChem CID 111125183) 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-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine
PubChem CID111125183
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC Name1-[(4-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine
SMILESC/N=C(/NCc1ccc(Cl)cc1)NC(C)C
InChIInChI=1S/C12H18ClN3/c1-9(2)16-12(14-3)15-8-10-4-6-11(13)7-5-10/h4-7,9H,8H2,1-3H3,(H2,14,15,16)
InChIKeyWIPANUIHWJRQHY-UHFFFAOYSA-N
XLogP2.41
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
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

3-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111131247
1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978169
2-methyl-1-propan-2-yl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111125403
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111127340
2-methyl-1-propan-2-yl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111124896
1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126519
N-methyl-4-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide
CID 111125420
1-[(4-chlorophenyl)methyl]-2-methyl-3-propylguanidine
CID 111131872
1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126942
1-[1-(4-chlorophenyl)ethyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111319831
1-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111833103
1-[(4-chlorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981419

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine (CID 111125183) is 1-[(4-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine is C/N=C(/NCc1ccc(Cl)cc1)NC(C)C.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine?
The InChIKey is WIPANUIHWJRQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c1-9(2)16-12(14-3)15-8-10-4-6-11(13)7-5-10/h4-7,9H,8H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine?
1-[(4-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine has a molecular weight of 239.75 g/mol, XLogP of 2.41, 3 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-propan-2-ylguanidine is sourced from PubChem (CID 111125183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).