1-(3,5-dimethylphenyl)-2-[(4-hydroxyphenyl)methyl]guanidine

C16H19N3O — CID 111042013

IUPAC1-(3,5-dimethylphenyl)-2-[(4-hydroxyphenyl)methyl]guanidine
SMILESCc1cc(C)cc(N/C(N)=N/Cc2ccc(O)cc2)c1
InChIInChI=1S/C16H19N3O/c1-11-7-12(2)9-14(8-11)19-16(17)18-10-13-3-5-15(20)6-4-13/h3-9,20H,10H2,1-2H3,(H3,17,18,19)
InChIKeyFLYZNBDVRPDNHP-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.94
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-2-[(4-hydroxyphenyl)methyl]guanidine

1-(3,5-dimethylphenyl)-2-[(4-hydroxyphenyl)methyl]guanidine (PubChem CID 111042013) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[(4-hydroxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[(4-hydroxyphenyl)methyl]guanidine
PubChem CID111042013
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name1-(3,5-dimethylphenyl)-2-[(4-hydroxyphenyl)methyl]guanidine
SMILESCc1cc(C)cc(N/C(N)=N/Cc2ccc(O)cc2)c1
InChIInChI=1S/C16H19N3O/c1-11-7-12(2)9-14(8-11)19-16(17)18-10-13-3-5-15(20)6-4-13/h3-9,20H,10H2,1-2H3,(H3,17,18,19)
InChIKeyFLYZNBDVRPDNHP-UHFFFAOYSA-N
XLogP2.94
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[(4-chlorophenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111022755
1-(3,5-dimethylphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide
CID 111859728
1-(3,5-dimethylphenyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 75424535
1-(3,5-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035308
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3,5-dimethylphenyl)guanidine
CID 111071214
4-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111048475
1-(3,5-dimethylphenyl)-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095707
1-(3,5-dimethylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047229
1-(3,5-dimethylphenyl)-2-[(4-ethoxy-3-methylphenyl)methyl]guanidine
CID 111804275
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3,5-dimethylphenyl)guanidine
CID 111100919
1-(3,5-dimethylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111047653
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111025971

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[(4-hydroxyphenyl)methyl]guanidine?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[(4-hydroxyphenyl)methyl]guanidine (CID 111042013) is 1-(3,5-dimethylphenyl)-2-[(4-hydroxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[(4-hydroxyphenyl)methyl]guanidine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[(4-hydroxyphenyl)methyl]guanidine is Cc1cc(C)cc(N/C(N)=N/Cc2ccc(O)cc2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[(4-hydroxyphenyl)methyl]guanidine?
The InChIKey is FLYZNBDVRPDNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-11-7-12(2)9-14(8-11)19-16(17)18-10-13-3-5-15(20)6-4-13/h3-9,20H,10H2,1-2H3,(H3,17,18,19).
What are the key properties of 1-(3,5-dimethylphenyl)-2-[(4-hydroxyphenyl)methyl]guanidine?
1-(3,5-dimethylphenyl)-2-[(4-hydroxyphenyl)methyl]guanidine has a molecular weight of 269.35 g/mol, XLogP of 2.94, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[(4-hydroxyphenyl)methyl]guanidine is sourced from PubChem (CID 111042013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).