(4aR,8aR)-N-benzyl-8a-nitroso-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-amine

C17H24N2O — CID 87058025

IUPAC(4aR,8aR)-N-benzyl-8a-nitroso-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-amine
SMILESO=N[C@]12CCCC[C@@H]1CCCC2NCc1ccccc1
InChIInChI=1S/C17H24N2O/c20-19-17-12-5-4-9-15(17)10-6-11-16(17)18-13-14-7-2-1-3-8-14/h1-3,7-8,15-16,18H,4-6,9-13H2/t15-,16?,17-/m1/s1
InChIKeyIPCMXERYWXNKPT-PWZMFNOBSA-N
MW272.39 g/mol
LogP4.02
Rot. Bonds4

About (4aR,8aR)-N-benzyl-8a-nitroso-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-amine

(4aR,8aR)-N-benzyl-8a-nitroso-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-amine (PubChem CID 87058025) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is (4aR,8aR)-N-benzyl-8a-nitroso-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-amine.

Molecular Properties

Compound Name(4aR,8aR)-N-benzyl-8a-nitroso-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-amine
PubChem CID87058025
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name(4aR,8aR)-N-benzyl-8a-nitroso-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-amine
SMILESO=N[C@]12CCCC[C@@H]1CCCC2NCc1ccccc1
InChIInChI=1S/C17H24N2O/c20-19-17-12-5-4-9-15(17)10-6-11-16(17)18-13-14-7-2-1-3-8-14/h1-3,7-8,15-16,18H,4-6,9-13H2/t15-,16?,17-/m1/s1
InChIKeyIPCMXERYWXNKPT-PWZMFNOBSA-N
XLogP4.02
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-N-benzyl-8a-nitroso-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-amine?
The IUPAC name of (4aR,8aR)-N-benzyl-8a-nitroso-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-amine (CID 87058025) is (4aR,8aR)-N-benzyl-8a-nitroso-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-amine.
What is the SMILES notation for (4aR,8aR)-N-benzyl-8a-nitroso-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-amine?
The canonical SMILES for (4aR,8aR)-N-benzyl-8a-nitroso-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-amine is O=N[C@]12CCCC[C@@H]1CCCC2NCc1ccccc1.
What is the InChIKey of (4aR,8aR)-N-benzyl-8a-nitroso-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-amine?
The InChIKey is IPCMXERYWXNKPT-PWZMFNOBSA-N. The full InChI is InChI=1S/C17H24N2O/c20-19-17-12-5-4-9-15(17)10-6-11-16(17)18-13-14-7-2-1-3-8-14/h1-3,7-8,15-16,18H,4-6,9-13H2/t15-,16?,17-/m1/s1.
What are the key properties of (4aR,8aR)-N-benzyl-8a-nitroso-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-amine?
(4aR,8aR)-N-benzyl-8a-nitroso-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-amine has a molecular weight of 272.39 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-N-benzyl-8a-nitroso-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-amine is sourced from PubChem (CID 87058025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).