1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C13H18F3N3O2 — CID 109474163

IUPAC1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCc1cc(OC)ccc1O
InChIInChI=1S/C13H18F3N3O2/c1-17-12(18-6-5-13(14,15)16)19-8-9-7-10(21-2)3-4-11(9)20/h3-4,7,20H,5-6,8H2,1-2H3,(H2,17,18,19)
InChIKeyLBVSKSJJRLEVAN-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.02
Rot. Bonds5

About 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109474163) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109474163
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCc1cc(OC)ccc1O
InChIInChI=1S/C13H18F3N3O2/c1-17-12(18-6-5-13(14,15)16)19-8-9-7-10(21-2)3-4-11(9)20/h3-4,7,20H,5-6,8H2,1-2H3,(H2,17,18,19)
InChIKeyLBVSKSJJRLEVAN-UHFFFAOYSA-N
XLogP2.02
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(Aminomethyl)-4-(trifluoromethoxy)phenol
CID 11694142
1-(5-Aminopentyl)-3-(3-methoxybenzyl)guanidine
CID 44222295
3-(2,5-Dimethoxy-benzylamino)-propan-1-ol
CID 2046114
1-[3-[2-[(4-Guanidinobutylamino)methyl]-4-methoxy-phenoxy]propyl]guanidine
CID 516505
N-(4-{[2-(3-Aminopropoxy)-5-methoxybenzyl]amino}butyl)guanidine
CID 516506
1-Cyclopropyl-3-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylguanidine
CID 75495049
2-[[3-(Difluoromethoxy)phenyl]methyl]-1,3-diethylguanidine
CID 86777215
1-[(2R)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 95906434
N-[(3-fluoro-5-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
CID 125422375
2-((Dimethylamino)methyl)-4-(trifluoromethoxy)phenol
CID 10059958
N-[[2-(difluoromethoxy)phenyl]methyl]-4,5-dihydro-1H-imidazol-2-amine
CID 44538580
N-[[2-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-1H-imidazol-2-amine
CID 44538683

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109474163) is 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NCc1cc(OC)ccc1O.
What is the InChIKey of 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is LBVSKSJJRLEVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-17-12(18-6-5-13(14,15)16)19-8-9-7-10(21-2)3-4-11(9)20/h3-4,7,20H,5-6,8H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 305.30 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109474163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).