4-[(1R,2R,5R)-4,4-dimethyl-8-methylidene-3-oxabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylaniline

C19H27NO — CID 98788635

IUPAC4-[(1R,2R,5R)-4,4-dimethyl-8-methylidene-3-oxabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylaniline
SMILESC=C1CC[C@@H]2C[C@H]1[C@H](c1ccc(N(C)C)cc1)OC2(C)C
InChIInChI=1S/C19H27NO/c1-13-6-9-15-12-17(13)18(21-19(15,2)3)14-7-10-16(11-8-14)20(4)5/h7-8,10-11,15,17-18H,1,6,9,12H2,2-5H3/t15-,17-,18+/m1/s1
InChIKeyNCCGSJYFIKPSKH-NXHRZFHOSA-N
MW285.43 g/mol
LogP4.57
Rot. Bonds2

About 4-[(1R,2R,5R)-4,4-dimethyl-8-methylidene-3-oxabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylaniline

4-[(1R,2R,5R)-4,4-dimethyl-8-methylidene-3-oxabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylaniline (PubChem CID 98788635) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is 4-[(1R,2R,5R)-4,4-dimethyl-8-methylidene-3-oxabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(1R,2R,5R)-4,4-dimethyl-8-methylidene-3-oxabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylaniline
PubChem CID98788635
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name4-[(1R,2R,5R)-4,4-dimethyl-8-methylidene-3-oxabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylaniline
SMILESC=C1CC[C@@H]2C[C@H]1[C@H](c1ccc(N(C)C)cc1)OC2(C)C
InChIInChI=1S/C19H27NO/c1-13-6-9-15-12-17(13)18(21-19(15,2)3)14-7-10-16(11-8-14)20(4)5/h7-8,10-11,15,17-18H,1,6,9,12H2,2-5H3/t15-,17-,18+/m1/s1
InChIKeyNCCGSJYFIKPSKH-NXHRZFHOSA-N
XLogP4.57
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R,5R)-4,4-dimethyl-8-methylidene-3-oxabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[(1R,2R,5R)-4,4-dimethyl-8-methylidene-3-oxabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylaniline (CID 98788635) is 4-[(1R,2R,5R)-4,4-dimethyl-8-methylidene-3-oxabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(1R,2R,5R)-4,4-dimethyl-8-methylidene-3-oxabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(1R,2R,5R)-4,4-dimethyl-8-methylidene-3-oxabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylaniline is C=C1CC[C@@H]2C[C@H]1[C@H](c1ccc(N(C)C)cc1)OC2(C)C.
What is the InChIKey of 4-[(1R,2R,5R)-4,4-dimethyl-8-methylidene-3-oxabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylaniline?
The InChIKey is NCCGSJYFIKPSKH-NXHRZFHOSA-N. The full InChI is InChI=1S/C19H27NO/c1-13-6-9-15-12-17(13)18(21-19(15,2)3)14-7-10-16(11-8-14)20(4)5/h7-8,10-11,15,17-18H,1,6,9,12H2,2-5H3/t15-,17-,18+/m1/s1.
What are the key properties of 4-[(1R,2R,5R)-4,4-dimethyl-8-methylidene-3-oxabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylaniline?
4-[(1R,2R,5R)-4,4-dimethyl-8-methylidene-3-oxabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylaniline has a molecular weight of 285.43 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R,5R)-4,4-dimethyl-8-methylidene-3-oxabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 98788635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).