2-benzyl-1-(4-methoxybutan-2-yl)guanidine

C13H21N3O — CID 130557096

IUPAC2-benzyl-1-(4-methoxybutan-2-yl)guanidine
SMILESCOCCC(C)N/C(N)=N/Cc1ccccc1
InChIInChI=1S/C13H21N3O/c1-11(8-9-17-2)16-13(14)15-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H3,14,15,16)
InChIKeyRGVSYKYSWVCKMP-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.52
Rot. Bonds6

About 2-benzyl-1-(4-methoxybutan-2-yl)guanidine

2-benzyl-1-(4-methoxybutan-2-yl)guanidine (PubChem CID 130557096) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-benzyl-1-(4-methoxybutan-2-yl)guanidine.

Molecular Properties

Compound Name2-benzyl-1-(4-methoxybutan-2-yl)guanidine
PubChem CID130557096
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-benzyl-1-(4-methoxybutan-2-yl)guanidine
SMILESCOCCC(C)N/C(N)=N/Cc1ccccc1
InChIInChI=1S/C13H21N3O/c1-11(8-9-17-2)16-13(14)15-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H3,14,15,16)
InChIKeyRGVSYKYSWVCKMP-UHFFFAOYSA-N
XLogP1.52
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.52
H-Bond Donors ≤ 52
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-benzyl-1-(1-methylsulfanylpropan-2-yl)guanidine
CID 130557169
1-(1-methoxypropan-2-yl)-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111054295
2-[[4-(methoxymethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111053894
1-(1-methoxypropan-2-yl)-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111050513
2-benzyl-1-propan-2-yloxyguanidine
CID 130964833
1-(1-methoxypropan-2-yl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111045402
2-[(3-bromophenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111044563
1-(1-methoxypropan-2-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 75482122
1-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine
CID 111031466
2-[(2-ethylphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111817664
2-[[4-[[[amino-(butan-2-ylamino)methylidene]amino]methyl]phenyl]methyl]-1-butan-2-ylguanidine;hydroiodide
CID 110062304
1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111046375

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(4-methoxybutan-2-yl)guanidine?
The IUPAC name of 2-benzyl-1-(4-methoxybutan-2-yl)guanidine (CID 130557096) is 2-benzyl-1-(4-methoxybutan-2-yl)guanidine.
What is the SMILES notation for 2-benzyl-1-(4-methoxybutan-2-yl)guanidine?
The canonical SMILES for 2-benzyl-1-(4-methoxybutan-2-yl)guanidine is COCCC(C)N/C(N)=N/Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-(4-methoxybutan-2-yl)guanidine?
The InChIKey is RGVSYKYSWVCKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-11(8-9-17-2)16-13(14)15-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H3,14,15,16).
What are the key properties of 2-benzyl-1-(4-methoxybutan-2-yl)guanidine?
2-benzyl-1-(4-methoxybutan-2-yl)guanidine has a molecular weight of 235.33 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(4-methoxybutan-2-yl)guanidine is sourced from PubChem (CID 130557096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).