1-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine

C13H21N3O2 — CID 111052042

IUPAC1-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NC(C)(C)C)cc1O
InChIInChI=1S/C13H21N3O2/c1-13(2,3)16-12(14)15-8-9-5-6-11(18-4)10(17)7-9/h5-7,17H,8H2,1-4H3,(H3,14,15,16)
InChIKeyLTIIJOJAYXIDGR-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.60
Rot. Bonds3

About 1-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine

1-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine (PubChem CID 111052042) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
PubChem CID111052042
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NC(C)(C)C)cc1O
InChIInChI=1S/C13H21N3O2/c1-13(2,3)16-12(14)15-8-9-5-6-11(18-4)10(17)7-9/h5-7,17H,8H2,1-4H3,(H3,14,15,16)
InChIKeyLTIIJOJAYXIDGR-UHFFFAOYSA-N
XLogP1.60
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-tert-butyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095711
1-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine
CID 111049570
1-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111049569
N-[5-[[[amino-(tert-butylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 111094528
1-tert-butyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111051739
1-tert-butyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
CID 111066639
1-tert-butyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111048173
1-tert-butyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide
CID 111096728
1-tert-butyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110912175
2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butylguanidine
CID 111092778
1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 110912009
1-(cyclobutylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111052075

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine (CID 111052042) is 1-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine is COc1ccc(C/N=C(\N)NC(C)(C)C)cc1O.
What is the InChIKey of 1-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine?
The InChIKey is LTIIJOJAYXIDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-13(2,3)16-12(14)15-8-9-5-6-11(18-4)10(17)7-9/h5-7,17H,8H2,1-4H3,(H3,14,15,16).
What are the key properties of 1-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine?
1-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine has a molecular weight of 251.33 g/mol, XLogP of 1.60, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111052042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).