Angustifoline
C₁₄H₂₂N₂O·234.340 g/mol·CID 12306807
IUPAC: (1S,2R,9S,10S)-10-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
Also known as: 550-43-6, (1S,2R,9S,10S)-10-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one, (1S,2R,9S,10S)-10-prop-2-enyl-7,11-diazatricyclo(7.3.1.02,7)tridecan-6-one, RefChem:558082, (-)-Angustifoline (+13 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
234.340g/mol
Exact Mass
234.173213Da
Monoisotopic Mass
234.173213Da
XLogP
1.4
Polar Surface Area
32.3Ų
Complexity
328
Formal Charge
0
H-Bond Donors
1
H-Bond Acceptors
2
Rotatable Bonds
2
Heavy Atoms
17
Stereo Centers
4
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 234.3 g/mol
MW ≤ 500
✓ 1.4
LogP ≤ 5
✓ 1
H-bond donors ≤ 5
✓ 2
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Warning
Hazards
H302Harmful if swallowedH312Harmful in contact with skinH332Harmful if inhaled
Source: PubChem GHS Classification. Always consult the SDS for handling.
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C14H22N2O/c1-2-4-12-11-7-10(8-15-12)13-5-3-6-14(17)16(13)9-11/h2,10-13,15H,1,3-9H2/t10-,11-,12-,13+/m0/s1
Isomers8 compounds with formula C₁₄H₂₂N₂O
2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide
CID 3676 · 234.3 g/mol
(E,2S)-N-methyl-5-(5-propan-2-yloxy-3-pyridinyl)pent-4-en-2-amine
CID 9824145 · 234.3 g/mol
1-(2-methoxyphenyl)-4-propylpiperazine
CID 410747 · 234.3 g/mol
3-(diethylamino)-N-phenylbutanamide
CID 26329 · 234.3 g/mol
1-(2-butoxyphenyl)piperazine
CID 14479837 · 234.3 g/mol
3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-propylpyridine
CID 44318740 · 234.3 g/mol
1-(4-methoxyphenyl)-4-propylpiperazine
CID 12854846 · 234.3 g/mol
2-(diethylamino)-N-(2,4-dimethylphenyl)acetamide
CID 28447 · 234.3 g/mol