3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylpropanimidamide

C13H25N3 — CID 43628266

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)CN1CCCC2CCCCC21
InChIInChI=1S/C13H25N3/c1-10(13(14)15)9-16-8-4-6-11-5-2-3-7-12(11)16/h10-12H,2-9H2,1H3,(H3,14,15)
InChIKeyNLJSWNZCRXPRER-UHFFFAOYSA-N
MW223.36 g/mol
LogP2.21
Rot. Bonds3

About 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylpropanimidamide

3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylpropanimidamide (PubChem CID 43628266) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylpropanimidamide.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylpropanimidamide
PubChem CID43628266
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)CN1CCCC2CCCCC21
InChIInChI=1S/C13H25N3/c1-10(13(14)15)9-16-8-4-6-11-5-2-3-7-12(11)16/h10-12H,2-9H2,1H3,(H3,14,15)
InChIKeyNLJSWNZCRXPRER-UHFFFAOYSA-N
XLogP2.21
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.21
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-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylpropanimidamide?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylpropanimidamide (CID 43628266) is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylpropanimidamide.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylpropanimidamide?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylpropanimidamide is [H]/N=C(\N)C(C)CN1CCCC2CCCCC21.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylpropanimidamide?
The InChIKey is NLJSWNZCRXPRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-10(13(14)15)9-16-8-4-6-11-5-2-3-7-12(11)16/h10-12H,2-9H2,1H3,(H3,14,15).
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylpropanimidamide?
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylpropanimidamide has a molecular weight of 223.36 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylpropanimidamide is sourced from PubChem (CID 43628266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).