2-octan-4-ylguanidine

C9H21N3 — CID 106025621

IUPAC2-octan-4-ylguanidine
SMILESCCCCC(CCC)N=C(N)N
InChIInChI=1S/C9H21N3/c1-3-5-7-8(6-4-2)12-9(10)11/h8H,3-7H2,1-2H3,(H4,10,11,12)
InChIKeyATCJQIAQKRGDGV-UHFFFAOYSA-N
MW171.29 g/mol
LogP1.62
Rot. Bonds6

About 2-octan-4-ylguanidine

2-octan-4-ylguanidine (PubChem CID 106025621) has the molecular formula C9H21N3 and a molecular weight of 171.29 g/mol. Its IUPAC name is 2-octan-4-ylguanidine.

Molecular Properties

Compound Name2-octan-4-ylguanidine
PubChem CID106025621
Molecular FormulaC9H21N3
Molecular Weight171.29 g/mol
Exact Mass171.17
IUPAC Name2-octan-4-ylguanidine
SMILESCCCCC(CCC)N=C(N)N
InChIInChI=1S/C9H21N3/c1-3-5-7-8(6-4-2)12-9(10)11/h8H,3-7H2,1-2H3,(H4,10,11,12)
InChIKeyATCJQIAQKRGDGV-UHFFFAOYSA-N
XLogP1.62
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.29
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

2-nonan-5-ylguanidine
CID 88763433
2-decan-5-ylguanidine
CID 146527866
N'-octan-4-ylpropanimidamide
CID 106022229
N'-octan-4-ylbutanimidamide
CID 106022232
1-tert-butyl-2-octan-4-ylguanidine
CID 106025625
1-(diaminomethylidene)-2-dodecan-5-ylguanidine
CID 57270136
1-(diaminomethylidene)-2-heptan-3-ylguanidine
CID 18769921
2-[(2S)-pentan-2-yl]guanidine
CID 94416084
2-heptan-4-yl-1-methylideneguanidine
CID 143219688
2-(4-butyloctyl)guanidine
CID 167172231
1-(diaminomethylidene)-2-octan-3-ylguanidine
CID 87523734
2-[(5S)-5-butyldodecyl]guanidine
CID 155411805

Frequently Asked Questions

What is the IUPAC name of 2-octan-4-ylguanidine?
The IUPAC name of 2-octan-4-ylguanidine (CID 106025621) is 2-octan-4-ylguanidine.
What is the SMILES notation for 2-octan-4-ylguanidine?
The canonical SMILES for 2-octan-4-ylguanidine is CCCCC(CCC)N=C(N)N.
What is the InChIKey of 2-octan-4-ylguanidine?
The InChIKey is ATCJQIAQKRGDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3/c1-3-5-7-8(6-4-2)12-9(10)11/h8H,3-7H2,1-2H3,(H4,10,11,12).
What are the key properties of 2-octan-4-ylguanidine?
2-octan-4-ylguanidine has a molecular weight of 171.29 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octan-4-ylguanidine is sourced from PubChem (CID 106025621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).