2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-(2-methylpropyl)guanidine

C14H23N3O3 — CID 111085673

IUPAC2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-(2-methylpropyl)guanidine
SMILESCOc1cc(C/N=C(\N)NCC(C)C)cc(OC)c1O
InChIInChI=1S/C14H23N3O3/c1-9(2)7-16-14(15)17-8-10-5-11(19-3)13(18)12(6-10)20-4/h5-6,9,18H,7-8H2,1-4H3,(H3,15,16,17)
InChIKeyJVTDKDXXDHCCKP-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.47
Rot. Bonds6

About 2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-(2-methylpropyl)guanidine

2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-(2-methylpropyl)guanidine (PubChem CID 111085673) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-(2-methylpropyl)guanidine
PubChem CID111085673
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-(2-methylpropyl)guanidine
SMILESCOc1cc(C/N=C(\N)NCC(C)C)cc(OC)c1O
InChIInChI=1S/C14H23N3O3/c1-9(2)7-16-14(15)17-8-10-5-11(19-3)13(18)12(6-10)20-4/h5-6,9,18H,7-8H2,1-4H3,(H3,15,16,17)
InChIKeyJVTDKDXXDHCCKP-UHFFFAOYSA-N
XLogP1.47
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methoxy-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111095709
2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111095628
1-(2-methylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111032474
2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111049649
2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111048172
2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111085687
1-(2-methylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111051895
1-(4-ethylphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111085688
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111820591
1-(2-methylpropyl)-2-(pyridin-4-ylmethyl)guanidine
CID 62362186
1-(2-methylpropyl)-2-[(4-propan-2-ylphenyl)methyl]guanidine
CID 62362032
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]guanidine
CID 111067916

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-(2-methylpropyl)guanidine?
The IUPAC name of 2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-(2-methylpropyl)guanidine (CID 111085673) is 2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-(2-methylpropyl)guanidine.
What is the SMILES notation for 2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-(2-methylpropyl)guanidine?
The canonical SMILES for 2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-(2-methylpropyl)guanidine is COc1cc(C/N=C(\N)NCC(C)C)cc(OC)c1O.
What is the InChIKey of 2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-(2-methylpropyl)guanidine?
The InChIKey is JVTDKDXXDHCCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-9(2)7-16-14(15)17-8-10-5-11(19-3)13(18)12(6-10)20-4/h5-6,9,18H,7-8H2,1-4H3,(H3,15,16,17).
What are the key properties of 2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-(2-methylpropyl)guanidine?
2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-(2-methylpropyl)guanidine has a molecular weight of 281.36 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-(2-methylpropyl)guanidine is sourced from PubChem (CID 111085673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).