2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine

C15H16ClN3 — CID 111024216

IUPAC2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C15H16ClN3/c1-11-5-7-14(8-6-11)19-15(17)18-10-12-3-2-4-13(16)9-12/h2-9H,10H2,1H3,(H3,17,18,19)
InChIKeyKZUBVAKWQMBFTL-UHFFFAOYSA-N
MW273.77 g/mol
LogP3.58
Rot. Bonds3

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

2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine (PubChem CID 111024216) has the molecular formula C15H16ClN3 and a molecular weight of 273.77 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine
PubChem CID111024216
Molecular FormulaC15H16ClN3
Molecular Weight273.77 g/mol
Exact Mass273.10
IUPAC Name2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C15H16ClN3/c1-11-5-7-14(8-6-11)19-15(17)18-10-12-3-2-4-13(16)9-12/h2-9H,10H2,1H3,(H3,17,18,19)
InChIKeyKZUBVAKWQMBFTL-UHFFFAOYSA-N
XLogP3.58
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.77
LogP ≤ 53.58
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

2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111024215
2-[(3-chlorophenyl)methyl]-1-(3-methylphenyl)guanidine
CID 111024200
2-[(3-chlorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111024244
1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026700
1-(4-methylphenyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
CID 111096661
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(4-methylphenyl)guanidine
CID 111816282
1-(3-chloro-4-methoxyphenyl)-2-[(3-chlorophenyl)methyl]guanidine
CID 111024246
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111051065
2-[(2,4-dichlorophenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111024839
1-tert-butyl-2-[(3-chlorophenyl)methyl]guanidine
CID 62531902
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111061602
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111052411

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine (CID 111024216) is 2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine is Cc1ccc(N/C(N)=N/Cc2cccc(Cl)c2)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine?
The InChIKey is KZUBVAKWQMBFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3/c1-11-5-7-14(8-6-11)19-15(17)18-10-12-3-2-4-13(16)9-12/h2-9H,10H2,1H3,(H3,17,18,19).
What are the key properties of 2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine?
2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine has a molecular weight of 273.77 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine is sourced from PubChem (CID 111024216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).