1-propan-2-yl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine

C14H23N3O — CID 111045350

IUPAC1-propan-2-yl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
SMILESCC(C)N/C(N)=N/Cc1ccc(OC(C)C)cc1
InChIInChI=1S/C14H23N3O/c1-10(2)17-14(15)16-9-12-5-7-13(8-6-12)18-11(3)4/h5-8,10-11H,9H2,1-4H3,(H3,15,16,17)
InChIKeyLFECAHGMGRNNNZ-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.29
Rot. Bonds5

About 1-propan-2-yl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine

1-propan-2-yl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine (PubChem CID 111045350) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-propan-2-yl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-propan-2-yl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
PubChem CID111045350
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1-propan-2-yl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
SMILESCC(C)N/C(N)=N/Cc1ccc(OC(C)C)cc1
InChIInChI=1S/C14H23N3O/c1-10(2)17-14(15)16-9-12-5-7-13(8-6-12)18-11(3)4/h5-8,10-11H,9H2,1-4H3,(H3,15,16,17)
InChIKeyLFECAHGMGRNNNZ-UHFFFAOYSA-N
XLogP2.29
TPSA59.64 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 ≤ 52.29
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-(1-methoxypropan-2-yl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111045402
2-[[4-(2-methylpropoxy)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111076076
1-phenyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 110893205
2-[(4-fluorophenyl)methyl]-1-propan-2-ylguanidine
CID 62363934
2-[[4-(2-methoxyethoxy)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111061302
2-[[4-(2-methoxyethylamino)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111089820
2-[[4-(2-methoxyethylamino)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111089855
2-[[4-(2-methoxyethylamino)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111089854
1-(1-methoxypropan-2-yl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049808
2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111053425
1-(2,5-diethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111045391
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111045383

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine?
The IUPAC name of 1-propan-2-yl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine (CID 111045350) is 1-propan-2-yl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-propan-2-yl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine?
The canonical SMILES for 1-propan-2-yl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine is CC(C)N/C(N)=N/Cc1ccc(OC(C)C)cc1.
What is the InChIKey of 1-propan-2-yl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine?
The InChIKey is LFECAHGMGRNNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-10(2)17-14(15)16-9-12-5-7-13(8-6-12)18-11(3)4/h5-8,10-11H,9H2,1-4H3,(H3,15,16,17).
What are the key properties of 1-propan-2-yl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine?
1-propan-2-yl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine has a molecular weight of 249.36 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine is sourced from PubChem (CID 111045350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).