1-butan-2-yl-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine

C15H25N3O — CID 110946186

IUPAC1-butan-2-yl-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
SMILESCCOc1ccccc1CN/C(=N/C)NC(C)CC
InChIInChI=1S/C15H25N3O/c1-5-12(3)18-15(16-4)17-11-13-9-7-8-10-14(13)19-6-2/h7-10,12H,5-6,11H2,1-4H3,(H2,16,17,18)
InChIKeyMHPAQZLWONQLOS-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.55
Rot. Bonds6

About 1-butan-2-yl-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine

1-butan-2-yl-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine (PubChem CID 110946186) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 1-butan-2-yl-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
PubChem CID110946186
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name1-butan-2-yl-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
SMILESCCOc1ccccc1CN/C(=N/C)NC(C)CC
InChIInChI=1S/C15H25N3O/c1-5-12(3)18-15(16-4)17-11-13-9-7-8-10-14(13)19-6-2/h7-10,12H,5-6,11H2,1-4H3,(H2,16,17,18)
InChIKeyMHPAQZLWONQLOS-UHFFFAOYSA-N
XLogP2.55
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.55
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

1-butan-2-yl-3-[2-(2-ethoxyphenyl)ethyl]-2-methylguanidine
CID 110945584
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002889
1-butan-2-yl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine
CID 110943668
1-butan-2-yl-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111492049
1-[(2-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111265189
1-[2-(diethylamino)propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111880618
1-[(2-ethoxyphenyl)methyl]-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 111881495
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128254
(2S)-N-[(2-ethoxyphenyl)methyl]butan-2-amine
CID 905439
1-[(2-methoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235112
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111881463
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 111826793

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-butan-2-yl-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine (CID 110946186) is 1-butan-2-yl-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-butan-2-yl-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-butan-2-yl-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine is CCOc1ccccc1CN/C(=N/C)NC(C)CC.
What is the InChIKey of 1-butan-2-yl-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is MHPAQZLWONQLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-5-12(3)18-15(16-4)17-11-13-9-7-8-10-14(13)19-6-2/h7-10,12H,5-6,11H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-butan-2-yl-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine?
1-butan-2-yl-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 263.38 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 110946186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).