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

C14H27N3 — CID 43620437

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pentanimidamide
SMILES[H]/N=C(\N)CC(CC)N1CCC2CCCCC2C1
InChIInChI=1S/C14H27N3/c1-2-13(9-14(15)16)17-8-7-11-5-3-4-6-12(11)10-17/h11-13H,2-10H2,1H3,(H3,15,16)
InChIKeyMUXLTBMJYPSFET-UHFFFAOYSA-N
MW237.39 g/mol
LogP2.60
Rot. Bonds4

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

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pentanimidamide (PubChem CID 43620437) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pentanimidamide.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pentanimidamide
PubChem CID43620437
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pentanimidamide
SMILES[H]/N=C(\N)CC(CC)N1CCC2CCCCC2C1
InChIInChI=1S/C14H27N3/c1-2-13(9-14(15)16)17-8-7-11-5-3-4-6-12(11)10-17/h11-13H,2-10H2,1H3,(H3,15,16)
InChIKeyMUXLTBMJYPSFET-UHFFFAOYSA-N
XLogP2.60
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 52.60
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-1H-isoquinolin-2-yl)pentanimidamide?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pentanimidamide (CID 43620437) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pentanimidamide.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pentanimidamide?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pentanimidamide is [H]/N=C(\N)CC(CC)N1CCC2CCCCC2C1.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pentanimidamide?
The InChIKey is MUXLTBMJYPSFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3/c1-2-13(9-14(15)16)17-8-7-11-5-3-4-6-12(11)10-17/h11-13H,2-10H2,1H3,(H3,15,16).
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pentanimidamide?
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pentanimidamide has a molecular weight of 237.39 g/mol, XLogP of 2.60, 4 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-1H-isoquinolin-2-yl)pentanimidamide is sourced from PubChem (CID 43620437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).