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

C17H21N3 — CID 110953592

IUPAC1-benzyl-2-methyl-3-[(4-methylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccccc1)NCc1ccc(C)cc1
InChIInChI=1S/C17H21N3/c1-14-8-10-16(11-9-14)13-20-17(18-2)19-12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H2,18,19,20)
InChIKeyMLWDDZGTHYCXMS-UHFFFAOYSA-N
MW267.38 g/mol
LogP2.86
Rot. Bonds4

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

1-benzyl-2-methyl-3-[(4-methylphenyl)methyl]guanidine (PubChem CID 110953592) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 1-benzyl-2-methyl-3-[(4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-benzyl-2-methyl-3-[(4-methylphenyl)methyl]guanidine
PubChem CID110953592
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name1-benzyl-2-methyl-3-[(4-methylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccccc1)NCc1ccc(C)cc1
InChIInChI=1S/C17H21N3/c1-14-8-10-16(11-9-14)13-20-17(18-2)19-12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H2,18,19,20)
InChIKeyMLWDDZGTHYCXMS-UHFFFAOYSA-N
XLogP2.86
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 52.86
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-[(3-fluorophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244599
1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243533
1-benzyl-3-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 110954316
1-(3-benzylsulfonylpropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244981
1-benzyl-2-methyl-3-(naphthalen-2-ylmethyl)guanidine
CID 110952320
2-methyl-1-[(4-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 111245510
2-methyl-1-[(4-methylphenyl)methyl]-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 111245303
1-[(3-cyanophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243394
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
1-benzyl-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 110954948
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243381
2-methyl-1-[(4-methylphenyl)methyl]-3-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 111968660

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
The IUPAC name of 1-benzyl-2-methyl-3-[(4-methylphenyl)methyl]guanidine (CID 110953592) is 1-benzyl-2-methyl-3-[(4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-benzyl-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-benzyl-2-methyl-3-[(4-methylphenyl)methyl]guanidine is C/N=C(\NCc1ccccc1)NCc1ccc(C)cc1.
What is the InChIKey of 1-benzyl-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
The InChIKey is MLWDDZGTHYCXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-14-8-10-16(11-9-14)13-20-17(18-2)19-12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-benzyl-2-methyl-3-[(4-methylphenyl)methyl]guanidine?
1-benzyl-2-methyl-3-[(4-methylphenyl)methyl]guanidine has a molecular weight of 267.38 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-3-[(4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 110953592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).