1-[3-[3-(diaminomethylideneamino)propoxy]propyl]guanidine

C8H20N6O — CID 176536674

IUPAC1-[3-[3-(diaminomethylideneamino)propoxy]propyl]guanidine
SMILES[H]/N=C(\N)NCCCOCCCN=C(N)N
InChIInChI=1S/C8H20N6O/c9-7(10)13-3-1-5-15-6-2-4-14-8(11)12/h1-6H2,(H4,9,10,13)(H4,11,12,14)
InChIKeyBAJPVZCGJJFQBD-UHFFFAOYSA-N
MW216.29 g/mol
LogP-1.46
Rot. Bonds8

About 1-[3-[3-(diaminomethylideneamino)propoxy]propyl]guanidine

1-[3-[3-(diaminomethylideneamino)propoxy]propyl]guanidine (PubChem CID 176536674) has the molecular formula C8H20N6O and a molecular weight of 216.29 g/mol. Its IUPAC name is 1-[3-[3-(diaminomethylideneamino)propoxy]propyl]guanidine.

Molecular Properties

Compound Name1-[3-[3-(diaminomethylideneamino)propoxy]propyl]guanidine
PubChem CID176536674
Molecular FormulaC8H20N6O
Molecular Weight216.29 g/mol
Exact Mass216.17
IUPAC Name1-[3-[3-(diaminomethylideneamino)propoxy]propyl]guanidine
SMILES[H]/N=C(\N)NCCCOCCCN=C(N)N
InChIInChI=1S/C8H20N6O/c9-7(10)13-3-1-5-15-6-2-4-14-8(11)12/h1-6H2,(H4,9,10,13)(H4,11,12,14)
InChIKeyBAJPVZCGJJFQBD-UHFFFAOYSA-N
XLogP-1.46
TPSA135.53 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 5-1.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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

2-Propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111057670
2-(3-Ethoxypropyl)-1-(3,3,3-trifluoropropyl)guanidine
CID 111800752
1-(3-Ethoxypropyl)-2-(3-fluoropropyl)guanidine
CID 112333090
1-[3-[2-[2-[3-(Diaminomethylideneamino)propoxy]ethoxy]ethoxy]propyl]guanidine
CID 176521203
1-(3-Methoxypropyl)biguanide monohydrochloride
CID 176541849
N-(3-methoxypropyl)-1,4,5,6-tetrahydropyrimidin-2-amine
CID 20729985
1-(Diaminomethylidene)-3-ethyl-2-(3-methoxypropyl)guanidine;hydrochloride
CID 21534068
1,2-Bis(3-propoxypropyl)guanidine
CID 23103861
1,2-Bis(3-ethoxypropyl)guanidine
CID 23103869
2-Methyl-1-(3-pentoxypropyl)guanidine
CID 23103880
1-(3-Butoxypropyl)-2-methylguanidine
CID 23103881
1,2-Bis(3-methoxypropyl)guanidine
CID 23103907

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(diaminomethylideneamino)propoxy]propyl]guanidine?
The IUPAC name of 1-[3-[3-(diaminomethylideneamino)propoxy]propyl]guanidine (CID 176536674) is 1-[3-[3-(diaminomethylideneamino)propoxy]propyl]guanidine.
What is the SMILES notation for 1-[3-[3-(diaminomethylideneamino)propoxy]propyl]guanidine?
The canonical SMILES for 1-[3-[3-(diaminomethylideneamino)propoxy]propyl]guanidine is [H]/N=C(\N)NCCCOCCCN=C(N)N.
What is the InChIKey of 1-[3-[3-(diaminomethylideneamino)propoxy]propyl]guanidine?
The InChIKey is BAJPVZCGJJFQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N6O/c9-7(10)13-3-1-5-15-6-2-4-14-8(11)12/h1-6H2,(H4,9,10,13)(H4,11,12,14).
What are the key properties of 1-[3-[3-(diaminomethylideneamino)propoxy]propyl]guanidine?
1-[3-[3-(diaminomethylideneamino)propoxy]propyl]guanidine has a molecular weight of 216.29 g/mol, XLogP of -1.46, 8 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(diaminomethylideneamino)propoxy]propyl]guanidine is sourced from PubChem (CID 176536674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).