(1S,9R,10S)-11-methyl-8-oxa-11-azatetracyclo[8.3.3.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine

C15H20N2O — CID 11288027

IUPAC(1S,9R,10S)-11-methyl-8-oxa-11-azatetracyclo[8.3.3.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine
SMILESCN1CC[C@]23CCC[C@H]1[C@@H]2Oc1c(N)cccc13
InChIInChI=1S/C15H20N2O/c1-17-9-8-15-7-3-6-12(17)14(15)18-13-10(15)4-2-5-11(13)16/h2,4-5,12,14H,3,6-9,16H2,1H3/t12-,14-,15-/m0/s1
InChIKeyPSOQOBXMDXEKIV-QEJZJMRPSA-N
MW244.34 g/mol
LogP2.16
Rot. Bonds

About (1S,9R,10S)-11-methyl-8-oxa-11-azatetracyclo[8.3.3.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine

(1S,9R,10S)-11-methyl-8-oxa-11-azatetracyclo[8.3.3.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine (PubChem CID 11288027) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is (1S,9R,10S)-11-methyl-8-oxa-11-azatetracyclo[8.3.3.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine.

Molecular Properties

Compound Name(1S,9R,10S)-11-methyl-8-oxa-11-azatetracyclo[8.3.3.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine
PubChem CID11288027
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name(1S,9R,10S)-11-methyl-8-oxa-11-azatetracyclo[8.3.3.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine
SMILESCN1CC[C@]23CCC[C@H]1[C@@H]2Oc1c(N)cccc13
InChIInChI=1S/C15H20N2O/c1-17-9-8-15-7-3-6-12(17)14(15)18-13-10(15)4-2-5-11(13)16/h2,4-5,12,14H,3,6-9,16H2,1H3/t12-,14-,15-/m0/s1
InChIKeyPSOQOBXMDXEKIV-QEJZJMRPSA-N
XLogP2.16
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (1S,9R,10S)-11-methyl-8-oxa-11-azatetracyclo[8.3.3.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine with MolForge

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Related Compounds

(1S,9R)-11-methyl-8-oxa-11-azatetracyclo[8.3.3.01,9.02,7]hexadeca-2(7),3,5-trien-6-ol
CID 177479111
(1R,5R,9R)-5-(2-fluorophenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-9-ol
CID 11448058
(1S,5R)-2,9-dimethyl-5-(3-methylphenyl)-2-azabicyclo[3.3.1]nonane
CID 159977766
(4aR,7R,7aR,12bS)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 143567873
(1R,10S,11S)-6-hydroxy-12-methyl-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
CID 71541559
(4S,4aS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 146782733
(4R,4aR,7S,7aR,12bS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 66767008
(1S,9R,12R)-13-(2-phenylethyl)-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine
CID 25180470
(4R,4aR,7S,7aR,12bS)-9-(2-aminoethoxy)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride
CID 67853950
3-[(1R,5R,9S)-2,9-dimethyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol;hydrochloride
CID 45262435
(12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 169451473
(4R,4aR,7aS,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-carbaldehyde
CID 174493178

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10S)-11-methyl-8-oxa-11-azatetracyclo[8.3.3.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine?
The IUPAC name of (1S,9R,10S)-11-methyl-8-oxa-11-azatetracyclo[8.3.3.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine (CID 11288027) is (1S,9R,10S)-11-methyl-8-oxa-11-azatetracyclo[8.3.3.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine.
What is the SMILES notation for (1S,9R,10S)-11-methyl-8-oxa-11-azatetracyclo[8.3.3.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine?
The canonical SMILES for (1S,9R,10S)-11-methyl-8-oxa-11-azatetracyclo[8.3.3.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine is CN1CC[C@]23CCC[C@H]1[C@@H]2Oc1c(N)cccc13.
What is the InChIKey of (1S,9R,10S)-11-methyl-8-oxa-11-azatetracyclo[8.3.3.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine?
The InChIKey is PSOQOBXMDXEKIV-QEJZJMRPSA-N. The full InChI is InChI=1S/C15H20N2O/c1-17-9-8-15-7-3-6-12(17)14(15)18-13-10(15)4-2-5-11(13)16/h2,4-5,12,14H,3,6-9,16H2,1H3/t12-,14-,15-/m0/s1.
What are the key properties of (1S,9R,10S)-11-methyl-8-oxa-11-azatetracyclo[8.3.3.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine?
(1S,9R,10S)-11-methyl-8-oxa-11-azatetracyclo[8.3.3.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine has a molecular weight of 244.34 g/mol, XLogP of 2.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10S)-11-methyl-8-oxa-11-azatetracyclo[8.3.3.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine is sourced from PubChem (CID 11288027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).