N-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]hydroxylamine

C16H22N2O — CID 86739741

IUPACN-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]hydroxylamine
SMILESON=C1CC[C@H]2CCCN(Cc3ccccc3)[C@@H]2C1
InChIInChI=1S/C16H22N2O/c19-17-15-9-8-14-7-4-10-18(16(14)11-15)12-13-5-2-1-3-6-13/h1-3,5-6,14,16,19H,4,7-12H2/t14-,16-/m1/s1
InChIKeyGUEADZDJNVWRME-GDBMZVCRSA-N
MW258.36 g/mol
LogP3.28
Rot. Bonds2

About N-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]hydroxylamine

N-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]hydroxylamine (PubChem CID 86739741) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is N-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]hydroxylamine
PubChem CID86739741
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC NameN-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]hydroxylamine
SMILESON=C1CC[C@H]2CCCN(Cc3ccccc3)[C@@H]2C1
InChIInChI=1S/C16H22N2O/c19-17-15-9-8-14-7-4-10-18(16(14)11-15)12-13-5-2-1-3-6-13/h1-3,5-6,14,16,19H,4,7-12H2/t14-,16-/m1/s1
InChIKeyGUEADZDJNVWRME-GDBMZVCRSA-N
XLogP3.28
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(1-benzylpyrrolidin-2-yl)piperidine
CID 82385405
1-benzyl-3,4,4a,5,6,7a-hexahydro-2H-cyclopenta[b]pyridin-7-one
CID 83823768
1-benzyl-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepin-7-one
CID 83488594
N-[(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-ylidene]hydroxylamine
CID 11859694
2-[4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]ethanamine
CID 102726874
3-[(2-cyclopentylpyrrolidin-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 76928056
(NE)-N-[(2S)-1-benzyl-2-phenylpiperidin-3-ylidene]hydroxylamine
CID 139937819
3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid
CID 122028648
1-benzyl-6-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 169238777
[(2S)-1-benzylpyrrolidin-2-yl]methanamine;hydrochloride
CID 22856183
1-[(4-bromophenyl)methyl]-2-cyclopentylpyrrolidine
CID 55192798
(3aR,9aR)-1-benzyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole
CID 54235385

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]hydroxylamine?
The IUPAC name of N-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]hydroxylamine (CID 86739741) is N-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]hydroxylamine.
What is the SMILES notation for N-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]hydroxylamine?
The canonical SMILES for N-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]hydroxylamine is ON=C1CC[C@H]2CCCN(Cc3ccccc3)[C@@H]2C1.
What is the InChIKey of N-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]hydroxylamine?
The InChIKey is GUEADZDJNVWRME-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H22N2O/c19-17-15-9-8-14-7-4-10-18(16(14)11-15)12-13-5-2-1-3-6-13/h1-3,5-6,14,16,19H,4,7-12H2/t14-,16-/m1/s1.
What are the key properties of N-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]hydroxylamine?
N-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]hydroxylamine has a molecular weight of 258.36 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]hydroxylamine is sourced from PubChem (CID 86739741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).