3-(2-ethylazepan-1-yl)butanimidamide

C12H25N3 — CID 104690079

IUPAC3-(2-ethylazepan-1-yl)butanimidamide
SMILES[H]/N=C(\N)CC(C)N1CCCCCC1CC
InChIInChI=1S/C12H25N3/c1-3-11-7-5-4-6-8-15(11)10(2)9-12(13)14/h10-11H,3-9H2,1-2H3,(H3,13,14)
InChIKeyKKBOXYDXEJZRKL-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.36
Rot. Bonds4

About 3-(2-ethylazepan-1-yl)butanimidamide

3-(2-ethylazepan-1-yl)butanimidamide (PubChem CID 104690079) has the molecular formula C12H25N3 and a molecular weight of 211.35 g/mol. Its IUPAC name is 3-(2-ethylazepan-1-yl)butanimidamide.

Molecular Properties

Compound Name3-(2-ethylazepan-1-yl)butanimidamide
PubChem CID104690079
Molecular FormulaC12H25N3
Molecular Weight211.35 g/mol
Exact Mass211.20
IUPAC Name3-(2-ethylazepan-1-yl)butanimidamide
SMILES[H]/N=C(\N)CC(C)N1CCCCCC1CC
InChIInChI=1S/C12H25N3/c1-3-11-7-5-4-6-8-15(11)10(2)9-12(13)14/h10-11H,3-9H2,1-2H3,(H3,13,14)
InChIKeyKKBOXYDXEJZRKL-UHFFFAOYSA-N
XLogP2.36
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 3-(2-ethylazepan-1-yl)butanimidamide?
The IUPAC name of 3-(2-ethylazepan-1-yl)butanimidamide (CID 104690079) is 3-(2-ethylazepan-1-yl)butanimidamide.
What is the SMILES notation for 3-(2-ethylazepan-1-yl)butanimidamide?
The canonical SMILES for 3-(2-ethylazepan-1-yl)butanimidamide is [H]/N=C(\N)CC(C)N1CCCCCC1CC.
What is the InChIKey of 3-(2-ethylazepan-1-yl)butanimidamide?
The InChIKey is KKBOXYDXEJZRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3/c1-3-11-7-5-4-6-8-15(11)10(2)9-12(13)14/h10-11H,3-9H2,1-2H3,(H3,13,14).
What are the key properties of 3-(2-ethylazepan-1-yl)butanimidamide?
3-(2-ethylazepan-1-yl)butanimidamide has a molecular weight of 211.35 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylazepan-1-yl)butanimidamide is sourced from PubChem (CID 104690079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).