N'-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide

C14H27N3 — CID 62362112

IUPACN'-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
SMILESCC(C)(C)/N=C(\N)N1CCC2CCCCC2C1
InChIInChI=1S/C14H27N3/c1-14(2,3)16-13(15)17-9-8-11-6-4-5-7-12(11)10-17/h11-12H,4-10H2,1-3H3,(H2,15,16)
InChIKeyJUMDCSOWFJBGHS-UHFFFAOYSA-N
MW237.39 g/mol
LogP2.61
Rot. Bonds

About N'-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide

N'-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide (PubChem CID 62362112) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is N'-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN'-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
PubChem CID62362112
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC NameN'-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
SMILESCC(C)(C)/N=C(\N)N1CCC2CCCCC2C1
InChIInChI=1S/C14H27N3/c1-14(2,3)16-13(15)17-9-8-11-6-4-5-7-12(11)10-17/h11-12H,4-10H2,1-3H3,(H2,15,16)
InChIKeyJUMDCSOWFJBGHS-UHFFFAOYSA-N
XLogP2.61
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 52.61
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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Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N'-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide (CID 62362112) is N'-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N'-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N'-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide is CC(C)(C)/N=C(\N)N1CCC2CCCCC2C1.
What is the InChIKey of N'-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is JUMDCSOWFJBGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3/c1-14(2,3)16-13(15)17-9-8-11-6-4-5-7-12(11)10-17/h11-12H,4-10H2,1-3H3,(H2,15,16).
What are the key properties of N'-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide?
N'-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 237.39 g/mol, XLogP of 2.61, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 62362112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).