2-benzyl-1-propoxyguanidine

C11H17N3O — CID 130609795

IUPAC2-benzyl-1-propoxyguanidine
SMILESCCCON/C(N)=N/Cc1ccccc1
InChIInChI=1S/C11H17N3O/c1-2-8-15-14-11(12)13-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H3,12,13,14)
InChIKeyPXIUTYCPUQNYTA-UHFFFAOYSA-N
MW207.28 g/mol
LogP1.43
Rot. Bonds5

About 2-benzyl-1-propoxyguanidine

2-benzyl-1-propoxyguanidine (PubChem CID 130609795) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 2-benzyl-1-propoxyguanidine.

Molecular Properties

Compound Name2-benzyl-1-propoxyguanidine
PubChem CID130609795
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name2-benzyl-1-propoxyguanidine
SMILESCCCON/C(N)=N/Cc1ccccc1
InChIInChI=1S/C11H17N3O/c1-2-8-15-14-11(12)13-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H3,12,13,14)
InChIKeyPXIUTYCPUQNYTA-UHFFFAOYSA-N
XLogP1.43
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.43
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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Related Compounds

2-benzyl-1-propan-2-yloxyguanidine
CID 130964833
benzyl N-[(Z)-[amino-(propoxyamino)methylidene]amino]carbamate
CID 22178708
2-benzyl-1-phenylguanidine
CID 12910062
2-benzyl-1-(4-methoxybutan-2-yl)guanidine
CID 130557096
N'-benzylpropanimidamide
CID 45122449
2-benzyl-1-[8-[(N'-benzylcarbamimidoyl)amino]octyl]guanidine
CID 155530379
2-benzyl-1-[6-[(N'-benzylcarbamimidoyl)amino]hexyl]guanidine
CID 12991061
2-benzyl-1-(4-methoxyphenyl)guanidine
CID 100672982
2-[[4-(phenoxymethyl)phenyl]methyl]-1-propylguanidine
CID 111054261
2-amino-1-propoxyguanidine
CID 130609787
2-benzyl-1-(1-cyclopropylpropyl)guanidine
CID 130671344
ethyl 2-benzylimino-2-hydrazinylacetate
CID 144684683

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-propoxyguanidine?
The IUPAC name of 2-benzyl-1-propoxyguanidine (CID 130609795) is 2-benzyl-1-propoxyguanidine.
What is the SMILES notation for 2-benzyl-1-propoxyguanidine?
The canonical SMILES for 2-benzyl-1-propoxyguanidine is CCCON/C(N)=N/Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-propoxyguanidine?
The InChIKey is PXIUTYCPUQNYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-2-8-15-14-11(12)13-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H3,12,13,14).
What are the key properties of 2-benzyl-1-propoxyguanidine?
2-benzyl-1-propoxyguanidine has a molecular weight of 207.28 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-propoxyguanidine is sourced from PubChem (CID 130609795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).