2-heptan-4-yl-1-methylideneguanidine

C9H19N3 — CID 143219688

IUPAC2-heptan-4-yl-1-methylideneguanidine
SMILESC=N/C(N)=N\C(CCC)CCC
InChIInChI=1S/C9H19N3/c1-4-6-8(7-5-2)12-9(10)11-3/h8H,3-7H2,1-2H3,(H2,10,12)
InChIKeyWWILFVBARFOQAO-UHFFFAOYSA-N
MW169.27 g/mol
LogP1.97
Rot. Bonds5

About 2-heptan-4-yl-1-methylideneguanidine

2-heptan-4-yl-1-methylideneguanidine (PubChem CID 143219688) has the molecular formula C9H19N3 and a molecular weight of 169.27 g/mol. Its IUPAC name is 2-heptan-4-yl-1-methylideneguanidine.

Molecular Properties

Compound Name2-heptan-4-yl-1-methylideneguanidine
PubChem CID143219688
Molecular FormulaC9H19N3
Molecular Weight169.27 g/mol
Exact Mass169.16
IUPAC Name2-heptan-4-yl-1-methylideneguanidine
SMILESC=N/C(N)=N\C(CCC)CCC
InChIInChI=1S/C9H19N3/c1-4-6-8(7-5-2)12-9(10)11-3/h8H,3-7H2,1-2H3,(H2,10,12)
InChIKeyWWILFVBARFOQAO-UHFFFAOYSA-N
XLogP1.97
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
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-octan-4-ylguanidine
CID 106025621
N'-octan-4-ylpropanimidamide
CID 106022229
2-hexan-3-yl-1-hydroxyguanidine
CID 62483735
N'-octan-4-ylbutanimidamide
CID 106022232
1-tert-butyl-2-octan-4-ylguanidine
CID 106025625
2-nonan-5-ylguanidine
CID 88763433
(N'-hexan-3-ylcarbamimidoyl)thiourea
CID 131715893
1-(diaminomethylidene)-2-dodecan-5-ylguanidine
CID 57270136
1-amino-2-heptan-4-yl-3-oxoguanidine
CID 137478907
2-decan-5-ylguanidine
CID 146527866
2-[(2S)-pentan-2-yl]guanidine
CID 94416084
1-(diaminomethylidene)-2-heptan-3-ylguanidine
CID 18769921

Frequently Asked Questions

What is the IUPAC name of 2-heptan-4-yl-1-methylideneguanidine?
The IUPAC name of 2-heptan-4-yl-1-methylideneguanidine (CID 143219688) is 2-heptan-4-yl-1-methylideneguanidine.
What is the SMILES notation for 2-heptan-4-yl-1-methylideneguanidine?
The canonical SMILES for 2-heptan-4-yl-1-methylideneguanidine is C=N/C(N)=N\C(CCC)CCC.
What is the InChIKey of 2-heptan-4-yl-1-methylideneguanidine?
The InChIKey is WWILFVBARFOQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3/c1-4-6-8(7-5-2)12-9(10)11-3/h8H,3-7H2,1-2H3,(H2,10,12).
What are the key properties of 2-heptan-4-yl-1-methylideneguanidine?
2-heptan-4-yl-1-methylideneguanidine has a molecular weight of 169.27 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptan-4-yl-1-methylideneguanidine is sourced from PubChem (CID 143219688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).