2-(3-aminopropyl)-1-(diaminomethylidene)guanidine;1-phenoxyethanol

C13H24N6O2 — CID 174949127

IUPAC2-(3-aminopropyl)-1-(diaminomethylidene)guanidine;1-phenoxyethanol
SMILESCC(O)Oc1ccccc1.NCCC/N=C(\N)N=C(N)N
InChIInChI=1S/C8H10O2.C5H14N6/c1-7(9)10-8-5-3-2-4-6-8;6-2-1-3-10-5(9)11-4(7)8/h2-7,9H,1H3;1-3,6H2,(H6,7,8,9,10,11)
InChIKeyJLOXXSTYISJVSD-UHFFFAOYSA-N
MW296.38 g/mol
LogP-0.67
Rot. Bonds5

About 2-(3-aminopropyl)-1-(diaminomethylidene)guanidine;1-phenoxyethanol

2-(3-aminopropyl)-1-(diaminomethylidene)guanidine;1-phenoxyethanol (PubChem CID 174949127) has the molecular formula C13H24N6O2 and a molecular weight of 296.38 g/mol. Its IUPAC name is 2-(3-aminopropyl)-1-(diaminomethylidene)guanidine;1-phenoxyethanol.

Molecular Properties

Compound Name2-(3-aminopropyl)-1-(diaminomethylidene)guanidine;1-phenoxyethanol
PubChem CID174949127
Molecular FormulaC13H24N6O2
Molecular Weight296.38 g/mol
Exact Mass296.20
IUPAC Name2-(3-aminopropyl)-1-(diaminomethylidene)guanidine;1-phenoxyethanol
SMILESCC(O)Oc1ccccc1.NCCC/N=C(\N)N=C(N)N
InChIInChI=1S/C8H10O2.C5H14N6/c1-7(9)10-8-5-3-2-4-6-8;6-2-1-3-10-5(9)11-4(7)8/h2-7,9H,1H3;1-3,6H2,(H6,7,8,9,10,11)
InChIKeyJLOXXSTYISJVSD-UHFFFAOYSA-N
XLogP-0.67
TPSA158.26 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 5-0.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropyl)-1-(diaminomethylidene)guanidine;1-phenoxyethanol?
The IUPAC name of 2-(3-aminopropyl)-1-(diaminomethylidene)guanidine;1-phenoxyethanol (CID 174949127) is 2-(3-aminopropyl)-1-(diaminomethylidene)guanidine;1-phenoxyethanol.
What is the SMILES notation for 2-(3-aminopropyl)-1-(diaminomethylidene)guanidine;1-phenoxyethanol?
The canonical SMILES for 2-(3-aminopropyl)-1-(diaminomethylidene)guanidine;1-phenoxyethanol is CC(O)Oc1ccccc1.NCCC/N=C(\N)N=C(N)N.
What is the InChIKey of 2-(3-aminopropyl)-1-(diaminomethylidene)guanidine;1-phenoxyethanol?
The InChIKey is JLOXXSTYISJVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2.C5H14N6/c1-7(9)10-8-5-3-2-4-6-8;6-2-1-3-10-5(9)11-4(7)8/h2-7,9H,1H3;1-3,6H2,(H6,7,8,9,10,11).
What are the key properties of 2-(3-aminopropyl)-1-(diaminomethylidene)guanidine;1-phenoxyethanol?
2-(3-aminopropyl)-1-(diaminomethylidene)guanidine;1-phenoxyethanol has a molecular weight of 296.38 g/mol, XLogP of -0.67, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropyl)-1-(diaminomethylidene)guanidine;1-phenoxyethanol is sourced from PubChem (CID 174949127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).