1-phenylmethoxy-2,3-di(propan-2-yl)guanidine

C14H23N3O — CID 13292

IUPAC1-phenylmethoxy-2,3-di(propan-2-yl)guanidine
SMILESCC(C)/N=C(/NOCc1ccccc1)NC(C)C
InChIInChI=1S/C14H23N3O/c1-11(2)15-14(16-12(3)4)17-18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3,(H2,15,16,17)
InChIKeyIGWDTKMCAUVQAP-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.47
Rot. Bonds5

About 1-phenylmethoxy-2,3-di(propan-2-yl)guanidine

1-phenylmethoxy-2,3-di(propan-2-yl)guanidine (PubChem CID 13292) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-phenylmethoxy-2,3-di(propan-2-yl)guanidine.

Molecular Properties

Compound Name1-phenylmethoxy-2,3-di(propan-2-yl)guanidine
PubChem CID13292
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1-phenylmethoxy-2,3-di(propan-2-yl)guanidine
SMILESCC(C)/N=C(/NOCc1ccccc1)NC(C)C
InChIInChI=1S/C14H23N3O/c1-11(2)15-14(16-12(3)4)17-18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3,(H2,15,16,17)
InChIKeyIGWDTKMCAUVQAP-UHFFFAOYSA-N
XLogP2.47
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.47
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenylmethoxy-2,3-di(propan-2-yl)guanidine?
The IUPAC name of 1-phenylmethoxy-2,3-di(propan-2-yl)guanidine (CID 13292) is 1-phenylmethoxy-2,3-di(propan-2-yl)guanidine.
What is the SMILES notation for 1-phenylmethoxy-2,3-di(propan-2-yl)guanidine?
The canonical SMILES for 1-phenylmethoxy-2,3-di(propan-2-yl)guanidine is CC(C)/N=C(/NOCc1ccccc1)NC(C)C.
What is the InChIKey of 1-phenylmethoxy-2,3-di(propan-2-yl)guanidine?
The InChIKey is IGWDTKMCAUVQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-11(2)15-14(16-12(3)4)17-18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3,(H2,15,16,17).
What are the key properties of 1-phenylmethoxy-2,3-di(propan-2-yl)guanidine?
1-phenylmethoxy-2,3-di(propan-2-yl)guanidine has a molecular weight of 249.36 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxy-2,3-di(propan-2-yl)guanidine is sourced from PubChem (CID 13292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).