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

C16H24N4 — CID 116513416

IUPACN-amino-N'-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
SMILESNN/C(=N\c1ccccc1)N1CCC2CCCCC2C1
InChIInChI=1S/C16H24N4/c17-19-16(18-15-8-2-1-3-9-15)20-11-10-13-6-4-5-7-14(13)12-20/h1-3,8-9,13-14H,4-7,10-12,17H2,(H,18,19)
InChIKeyDYVAOLFODMHWET-UHFFFAOYSA-N
MW272.40 g/mol
LogP2.65
Rot. Bonds1

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

N-amino-N'-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide (PubChem CID 116513416) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is N-amino-N'-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-amino-N'-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
PubChem CID116513416
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC NameN-amino-N'-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
SMILESNN/C(=N\c1ccccc1)N1CCC2CCCCC2C1
InChIInChI=1S/C16H24N4/c17-19-16(18-15-8-2-1-3-9-15)20-11-10-13-6-4-5-7-14(13)12-20/h1-3,8-9,13-14H,4-7,10-12,17H2,(H,18,19)
InChIKeyDYVAOLFODMHWET-UHFFFAOYSA-N
XLogP2.65
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 52.65
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'}

Analyze N-amino-N'-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide with MolForge

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Related Compounds

N-amino-N'-phenylazocane-1-carboximidamide
CID 116513037
N-amino-3,5-dimethyl-N'-phenylpiperidine-1-carboximidamide
CID 116512842
N-amino-4-methoxy-N'-phenylpiperidine-1-carboximidamide
CID 116513179
N-amino-N'-phenyl-3-propoxypiperidine-1-carboximidamide
CID 116514824
N-amino-4-ethyl-3-methyl-N'-phenylpiperazine-1-carboximidamide
CID 116515177
N'-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide
CID 78967114
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
N-amino-4,4-diethyl-N'-phenylpiperidine-1-carboximidamide
CID 116515163
N-amino-N'-cyclopropyl-3-phenylpyrrolidine-1-carboximidamide
CID 116513553
(2S)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone
CID 104897194
N-amino-N'-phenyl-4-propylpiperazine-1-carboximidamide
CID 116512806
(2R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone
CID 61156147

Frequently Asked Questions

What is the IUPAC name of N-amino-N'-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N-amino-N'-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide (CID 116513416) is N-amino-N'-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N-amino-N'-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N-amino-N'-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide is NN/C(=N\c1ccccc1)N1CCC2CCCCC2C1.
What is the InChIKey of N-amino-N'-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is DYVAOLFODMHWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c17-19-16(18-15-8-2-1-3-9-15)20-11-10-13-6-4-5-7-14(13)12-20/h1-3,8-9,13-14H,4-7,10-12,17H2,(H,18,19).
What are the key properties of N-amino-N'-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide?
N-amino-N'-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 272.40 g/mol, XLogP of 2.65, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 116513416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).