(3R,4aS)-9-[(dimethylamino)methyl]-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol

C16H21NO3 — CID 70834488

IUPAC(3R,4aS)-9-[(dimethylamino)methyl]-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol
SMILESCOc1ccc(CN(C)C)c2c1O[C@H]1C[C@@H](O)C=CC21
InChIInChI=1S/C16H21NO3/c1-17(2)9-10-4-7-13(19-3)16-15(10)12-6-5-11(18)8-14(12)20-16/h4-7,11-12,14,18H,8-9H2,1-3H3/t11-,12?,14-/m0/s1
InChIKeyQQBDTQGQAWSLFF-PSIKVXPXSA-N
MW275.35 g/mol
LogP1.92
Rot. Bonds3

About (3R,4aS)-9-[(dimethylamino)methyl]-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol

(3R,4aS)-9-[(dimethylamino)methyl]-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol (PubChem CID 70834488) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (3R,4aS)-9-[(dimethylamino)methyl]-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol.

Molecular Properties

Compound Name(3R,4aS)-9-[(dimethylamino)methyl]-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol
PubChem CID70834488
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(3R,4aS)-9-[(dimethylamino)methyl]-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol
SMILESCOc1ccc(CN(C)C)c2c1O[C@H]1C[C@@H](O)C=CC21
InChIInChI=1S/C16H21NO3/c1-17(2)9-10-4-7-13(19-3)16-15(10)12-6-5-11(18)8-14(12)20-16/h4-7,11-12,14,18H,8-9H2,1-3H3/t11-,12?,14-/m0/s1
InChIKeyQQBDTQGQAWSLFF-PSIKVXPXSA-N
XLogP1.92
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4aS)-9-[(dimethylamino)methyl]-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol with MolForge

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Related Compounds

(3S,4aS)-9-butyl-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol;azane
CID 143021411
9-(ethylamino)-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol
CID 143631538
(3R,4aS,9bS)-9-[(dimethylamino)methyl]-9b-ethyl-6-methoxy-4,4a-dihydro-3H-dibenzofuran-3-ol
CID 16667187
3-[(dimethylamino)methyl]-6-methoxy-2-(4-methylphenyl)phenol
CID 176513569
1-(4-bromo-2-methoxyphenyl)-N,N-dimethylmethanamine
CID 117219351
(12R)-4-[3-(dimethylamino)propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71210860
(1S,2S,6S)-6-[ethyl(methyl)amino]-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-ol
CID 147763261
2-[4-[(dimethylamino)methyl]-3-methoxyphenyl]ethanol
CID 172604005
3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride
CID 46736545
(3R,9bS)-6-methoxy-9-(methyliminomethyl)-9b-propyl-4,4a-dihydro-3H-dibenzofuran-3-ol
CID 163782729
2-[3-[(dimethylamino)methyl]-4-methoxyphenyl]propan-1-ol
CID 117320432
(1S,5R,6R)-11-methoxy-N,N-dimethyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-6-amine
CID 70834615

Frequently Asked Questions

What is the IUPAC name of (3R,4aS)-9-[(dimethylamino)methyl]-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol?
The IUPAC name of (3R,4aS)-9-[(dimethylamino)methyl]-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol (CID 70834488) is (3R,4aS)-9-[(dimethylamino)methyl]-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol.
What is the SMILES notation for (3R,4aS)-9-[(dimethylamino)methyl]-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol?
The canonical SMILES for (3R,4aS)-9-[(dimethylamino)methyl]-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol is COc1ccc(CN(C)C)c2c1O[C@H]1C[C@@H](O)C=CC21.
What is the InChIKey of (3R,4aS)-9-[(dimethylamino)methyl]-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol?
The InChIKey is QQBDTQGQAWSLFF-PSIKVXPXSA-N. The full InChI is InChI=1S/C16H21NO3/c1-17(2)9-10-4-7-13(19-3)16-15(10)12-6-5-11(18)8-14(12)20-16/h4-7,11-12,14,18H,8-9H2,1-3H3/t11-,12?,14-/m0/s1.
What are the key properties of (3R,4aS)-9-[(dimethylamino)methyl]-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol?
(3R,4aS)-9-[(dimethylamino)methyl]-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol has a molecular weight of 275.35 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS)-9-[(dimethylamino)methyl]-6-methoxy-3,4,4a,9b-tetrahydrodibenzofuran-3-ol is sourced from PubChem (CID 70834488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).