1-tert-butyl-2-(3-phenoxypropyl)guanidine

C14H23N3O — CID 55068831

IUPAC1-tert-butyl-2-(3-phenoxypropyl)guanidine
SMILESCC(C)(C)N/C(N)=N/CCCOc1ccccc1
InChIInChI=1S/C14H23N3O/c1-14(2,3)17-13(15)16-10-7-11-18-12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3,(H3,15,16,17)
InChIKeyRPVUCZBDQYBOAF-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.16
Rot. Bonds5

About 1-tert-butyl-2-(3-phenoxypropyl)guanidine

1-tert-butyl-2-(3-phenoxypropyl)guanidine (PubChem CID 55068831) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-tert-butyl-2-(3-phenoxypropyl)guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-(3-phenoxypropyl)guanidine
PubChem CID55068831
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1-tert-butyl-2-(3-phenoxypropyl)guanidine
SMILESCC(C)(C)N/C(N)=N/CCCOc1ccccc1
InChIInChI=1S/C14H23N3O/c1-14(2,3)17-13(15)16-10-7-11-18-12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3,(H3,15,16,17)
InChIKeyRPVUCZBDQYBOAF-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
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'}

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Related Compounds

1-tert-butyl-2-[3-(1-phenylethoxy)propyl]guanidine
CID 111035718
1-tert-butyl-2-[2-(4-methylphenoxy)ethyl]guanidine
CID 111026835
1-tert-butyl-2-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111036212
1-tert-butyl-2-(4-phenylmethoxybutyl)guanidine
CID 111093625
1-tert-butyl-2-[2-(4-iodophenoxy)ethyl]guanidine;hydroiodide
CID 120770579
2-[2-(3-bromophenoxy)ethyl]-1-tert-butylguanidine
CID 111078161
1-tert-butyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111054263
1-(3,4-dimethylphenyl)-2-(3-phenoxypropyl)guanidine
CID 111036910
N'-(3-phenoxypropyl)propanimidamide
CID 63175356
1-tert-butyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine
CID 111806182
2-(2-phenoxyethyl)-1-propan-2-ylguanidine
CID 62361568
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-tert-butylguanidine
CID 111059123

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(3-phenoxypropyl)guanidine?
The IUPAC name of 1-tert-butyl-2-(3-phenoxypropyl)guanidine (CID 55068831) is 1-tert-butyl-2-(3-phenoxypropyl)guanidine.
What is the SMILES notation for 1-tert-butyl-2-(3-phenoxypropyl)guanidine?
The canonical SMILES for 1-tert-butyl-2-(3-phenoxypropyl)guanidine is CC(C)(C)N/C(N)=N/CCCOc1ccccc1.
What is the InChIKey of 1-tert-butyl-2-(3-phenoxypropyl)guanidine?
The InChIKey is RPVUCZBDQYBOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-14(2,3)17-13(15)16-10-7-11-18-12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3,(H3,15,16,17).
What are the key properties of 1-tert-butyl-2-(3-phenoxypropyl)guanidine?
1-tert-butyl-2-(3-phenoxypropyl)guanidine has a molecular weight of 249.36 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(3-phenoxypropyl)guanidine is sourced from PubChem (CID 55068831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).