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

C17H22N4 — CID 111033118

IUPAC2-[[4-(dimethylamino)phenyl]methyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/Cc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C17H22N4/c1-13-5-4-6-15(11-13)20-17(18)19-12-14-7-9-16(10-8-14)21(2)3/h4-11H,12H2,1-3H3,(H3,18,19,20)
InChIKeyTZOYKSRJLUTKDT-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.99
Rot. Bonds4

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

2-[[4-(dimethylamino)phenyl]methyl]-1-(3-methylphenyl)guanidine (PubChem CID 111033118) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)phenyl]methyl]-1-(3-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[[4-(dimethylamino)phenyl]methyl]-1-(3-methylphenyl)guanidine
PubChem CID111033118
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name2-[[4-(dimethylamino)phenyl]methyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/Cc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C17H22N4/c1-13-5-4-6-15(11-13)20-17(18)19-12-14-7-9-16(10-8-14)21(2)3/h4-11H,12H2,1-3H3,(H3,18,19,20)
InChIKeyTZOYKSRJLUTKDT-UHFFFAOYSA-N
XLogP2.99
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111036067
1-(3-methylphenyl)-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053610
2-[(3-chlorophenyl)methyl]-1-(3-methylphenyl)guanidine
CID 111024200
1-(3-methylphenyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111052104
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111071201
2-[(6-methoxynaphthalen-2-yl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111039050
2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111064053
1-(3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111081414
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111600820
2-[(4-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111025993
2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111089161
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-methylphenyl)guanidine
CID 111082325

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl]-1-(3-methylphenyl)guanidine?
The IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl]-1-(3-methylphenyl)guanidine (CID 111033118) is 2-[[4-(dimethylamino)phenyl]methyl]-1-(3-methylphenyl)guanidine.
What is the SMILES notation for 2-[[4-(dimethylamino)phenyl]methyl]-1-(3-methylphenyl)guanidine?
The canonical SMILES for 2-[[4-(dimethylamino)phenyl]methyl]-1-(3-methylphenyl)guanidine is Cc1cccc(N/C(N)=N/Cc2ccc(N(C)C)cc2)c1.
What is the InChIKey of 2-[[4-(dimethylamino)phenyl]methyl]-1-(3-methylphenyl)guanidine?
The InChIKey is TZOYKSRJLUTKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-13-5-4-6-15(11-13)20-17(18)19-12-14-7-9-16(10-8-14)21(2)3/h4-11H,12H2,1-3H3,(H3,18,19,20).
What are the key properties of 2-[[4-(dimethylamino)phenyl]methyl]-1-(3-methylphenyl)guanidine?
2-[[4-(dimethylamino)phenyl]methyl]-1-(3-methylphenyl)guanidine has a molecular weight of 282.39 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)phenyl]methyl]-1-(3-methylphenyl)guanidine is sourced from PubChem (CID 111033118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).