N,N-dimethyl-4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]aniline

C19H27NO — CID 50897987

IUPACN,N-dimethyl-4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]aniline
SMILESCC1=C[C@@H](C)[C@H]2CO[C@@H](c3ccc(N(C)C)cc3)[C@@H]1[C@@H]2C
InChIInChI=1S/C19H27NO/c1-12-10-13(2)18-14(3)17(12)11-21-19(18)15-6-8-16(9-7-15)20(4)5/h6-10,12,14,17-19H,11H2,1-5H3/t12-,14-,17-,18+,19+/m1/s1
InChIKeyYCEDBHNMTCHTON-HJFUSPDISA-N
MW285.43 g/mol
LogP4.29
Rot. Bonds2

About N,N-dimethyl-4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]aniline

N,N-dimethyl-4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]aniline (PubChem CID 50897987) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is N,N-dimethyl-4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]aniline
PubChem CID50897987
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC NameN,N-dimethyl-4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]aniline
SMILESCC1=C[C@@H](C)[C@H]2CO[C@@H](c3ccc(N(C)C)cc3)[C@@H]1[C@@H]2C
InChIInChI=1S/C19H27NO/c1-12-10-13(2)18-14(3)17(12)11-21-19(18)15-6-8-16(9-7-15)20(4)5/h6-10,12,14,17-19H,11H2,1-5H3/t12-,14-,17-,18+,19+/m1/s1
InChIKeyYCEDBHNMTCHTON-HJFUSPDISA-N
XLogP4.29
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 ≤ 54.29
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'}

Analyze N,N-dimethyl-4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]aniline with MolForge

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Related Compounds

4-[(1R,2S,5R,6S,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 50935496
4-[(1R,2S,5S,6S,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 124576392
4-[(1R,5R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 44891281
[4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl] acetate
CID 929288
3-[(1R,2R,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridine
CID 928921
(1R,4R,5R,8S,9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene
CID 929061
2-methoxy-4-[(1S,2S,5R,6S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 98095301
2-methoxy-4-[(1S,2S,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 6977961
(1R,4S,5R,8S,9R)-4-(2-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene
CID 11880257
(1S,4R,5S,8R,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene
CID 40524789
(1R,4R,5R,8R,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-ene
CID 11873039
[4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 2855599

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]aniline (CID 50897987) is N,N-dimethyl-4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]aniline is CC1=C[C@@H](C)[C@H]2CO[C@@H](c3ccc(N(C)C)cc3)[C@@H]1[C@@H]2C.
What is the InChIKey of N,N-dimethyl-4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]aniline?
The InChIKey is YCEDBHNMTCHTON-HJFUSPDISA-N. The full InChI is InChI=1S/C19H27NO/c1-12-10-13(2)18-14(3)17(12)11-21-19(18)15-6-8-16(9-7-15)20(4)5/h6-10,12,14,17-19H,11H2,1-5H3/t12-,14-,17-,18+,19+/m1/s1.
What are the key properties of N,N-dimethyl-4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]aniline?
N,N-dimethyl-4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]aniline has a molecular weight of 285.43 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(1R,2R,5R,6R,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]aniline is sourced from PubChem (CID 50897987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).