N-amino-N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide

C13H26N4 — CID 104884112

IUPACN-amino-N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
SMILESCC(C)/N=C(\NN)N1CCC2CCCCC2C1
InChIInChI=1S/C13H26N4/c1-10(2)15-13(16-14)17-8-7-11-5-3-4-6-12(11)9-17/h10-12H,3-9,14H2,1-2H3,(H,15,16)
InChIKeyXXNUNFZCLHRIAK-UHFFFAOYSA-N
MW238.38 g/mol
LogP1.73
Rot. Bonds1

About N-amino-N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide

N-amino-N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide (PubChem CID 104884112) has the molecular formula C13H26N4 and a molecular weight of 238.38 g/mol. Its IUPAC name is N-amino-N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-amino-N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
PubChem CID104884112
Molecular FormulaC13H26N4
Molecular Weight238.38 g/mol
Exact Mass238.22
IUPAC NameN-amino-N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
SMILESCC(C)/N=C(\NN)N1CCC2CCCCC2C1
InChIInChI=1S/C13H26N4/c1-10(2)15-13(16-14)17-8-7-11-5-3-4-6-12(11)9-17/h10-12H,3-9,14H2,1-2H3,(H,15,16)
InChIKeyXXNUNFZCLHRIAK-UHFFFAOYSA-N
XLogP1.73
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-amino-N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N-amino-N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide (CID 104884112) is N-amino-N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N-amino-N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N-amino-N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide is CC(C)/N=C(\NN)N1CCC2CCCCC2C1.
What is the InChIKey of N-amino-N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is XXNUNFZCLHRIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4/c1-10(2)15-13(16-14)17-8-7-11-5-3-4-6-12(11)9-17/h10-12H,3-9,14H2,1-2H3,(H,15,16).
What are the key properties of N-amino-N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide?
N-amino-N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 238.38 g/mol, XLogP of 1.73, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 104884112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).