1-butan-2-yl-2-[[4-(ethoxymethyl)phenyl]methyl]guanidine

C15H25N3O — CID 110919823

IUPAC1-butan-2-yl-2-[[4-(ethoxymethyl)phenyl]methyl]guanidine
SMILESCCOCc1ccc(C/N=C(\N)NC(C)CC)cc1
InChIInChI=1S/C15H25N3O/c1-4-12(3)18-15(16)17-10-13-6-8-14(9-7-13)11-19-5-2/h6-9,12H,4-5,10-11H2,1-3H3,(H3,16,17,18)
InChIKeyPCYBZGXSCLXSOY-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.43
Rot. Bonds7

About 1-butan-2-yl-2-[[4-(ethoxymethyl)phenyl]methyl]guanidine

1-butan-2-yl-2-[[4-(ethoxymethyl)phenyl]methyl]guanidine (PubChem CID 110919823) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 1-butan-2-yl-2-[[4-(ethoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-[[4-(ethoxymethyl)phenyl]methyl]guanidine
PubChem CID110919823
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name1-butan-2-yl-2-[[4-(ethoxymethyl)phenyl]methyl]guanidine
SMILESCCOCc1ccc(C/N=C(\N)NC(C)CC)cc1
InChIInChI=1S/C15H25N3O/c1-4-12(3)18-15(16)17-10-13-6-8-14(9-7-13)11-19-5-2/h6-9,12H,4-5,10-11H2,1-3H3,(H3,16,17,18)
InChIKeyPCYBZGXSCLXSOY-UHFFFAOYSA-N
XLogP2.43
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.43
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-[[4-[[[amino-(butan-2-ylamino)methylidene]amino]methyl]phenyl]methyl]-1-butan-2-ylguanidine;hydroiodide
CID 110062304
2-[[4-(methoxymethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111053894
1-butan-2-yl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 110920996
1-butan-2-yl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 110921087
2-[[4-(ethoxymethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine
CID 111054127
1-butan-2-yl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 75532376
1-(1-methoxypropan-2-yl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111045402
1-propan-2-yl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111045350
1-(1-methoxypropan-2-yl)-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111054295
1-butan-2-yl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine
CID 110930511
1-butan-2-yl-2-[(2-methylphenyl)methyl]guanidine
CID 110919328
1-butan-2-yl-2-(thiophen-2-ylmethyl)guanidine
CID 110919590

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[[4-(ethoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-butan-2-yl-2-[[4-(ethoxymethyl)phenyl]methyl]guanidine (CID 110919823) is 1-butan-2-yl-2-[[4-(ethoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-2-[[4-(ethoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-butan-2-yl-2-[[4-(ethoxymethyl)phenyl]methyl]guanidine is CCOCc1ccc(C/N=C(\N)NC(C)CC)cc1.
What is the InChIKey of 1-butan-2-yl-2-[[4-(ethoxymethyl)phenyl]methyl]guanidine?
The InChIKey is PCYBZGXSCLXSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-4-12(3)18-15(16)17-10-13-6-8-14(9-7-13)11-19-5-2/h6-9,12H,4-5,10-11H2,1-3H3,(H3,16,17,18).
What are the key properties of 1-butan-2-yl-2-[[4-(ethoxymethyl)phenyl]methyl]guanidine?
1-butan-2-yl-2-[[4-(ethoxymethyl)phenyl]methyl]guanidine has a molecular weight of 263.38 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[[4-(ethoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 110919823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).