2-butyl-1-phenylmethoxyguanidine

C12H19N3O — CID 11053221

IUPAC2-butyl-1-phenylmethoxyguanidine
SMILESCCCC/N=C(\N)NOCc1ccccc1
InChIInChI=1S/C12H19N3O/c1-2-3-9-14-12(13)15-16-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H3,13,14,15)
InChIKeyATFLPTYPJMUSTK-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.82
Rot. Bonds6

About 2-butyl-1-phenylmethoxyguanidine

2-butyl-1-phenylmethoxyguanidine (PubChem CID 11053221) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-butyl-1-phenylmethoxyguanidine.

Molecular Properties

Compound Name2-butyl-1-phenylmethoxyguanidine
PubChem CID11053221
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name2-butyl-1-phenylmethoxyguanidine
SMILESCCCC/N=C(\N)NOCc1ccccc1
InChIInChI=1S/C12H19N3O/c1-2-3-9-14-12(13)15-16-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H3,13,14,15)
InChIKeyATFLPTYPJMUSTK-UHFFFAOYSA-N
XLogP1.82
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-phenylmethoxyguanidine?
The IUPAC name of 2-butyl-1-phenylmethoxyguanidine (CID 11053221) is 2-butyl-1-phenylmethoxyguanidine.
What is the SMILES notation for 2-butyl-1-phenylmethoxyguanidine?
The canonical SMILES for 2-butyl-1-phenylmethoxyguanidine is CCCC/N=C(\N)NOCc1ccccc1.
What is the InChIKey of 2-butyl-1-phenylmethoxyguanidine?
The InChIKey is ATFLPTYPJMUSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-2-3-9-14-12(13)15-16-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H3,13,14,15).
What are the key properties of 2-butyl-1-phenylmethoxyguanidine?
2-butyl-1-phenylmethoxyguanidine has a molecular weight of 221.30 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-phenylmethoxyguanidine is sourced from PubChem (CID 11053221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).