benzyl-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium

C21H34NO+ — CID 3346974

IUPACbenzyl-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium
SMILESCC1(C)C2CCC1(C)C(OCC[N+](C)(C)Cc1ccccc1)C2
InChIInChI=1S/C21H34NO/c1-20(2)18-11-12-21(20,3)19(15-18)23-14-13-22(4,5)16-17-9-7-6-8-10-17/h6-10,18-19H,11-16H2,1-5H3/q+1
InChIKeyNKTJJBPQZBFCRF-UHFFFAOYSA-N
MW316.51 g/mol
LogP4.49
Rot. Bonds6

About benzyl-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium

benzyl-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium (PubChem CID 3346974) has the molecular formula C21H34NO+ and a molecular weight of 316.51 g/mol. Its IUPAC name is benzyl-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium.

Molecular Properties

Compound Namebenzyl-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium
PubChem CID3346974
Molecular FormulaC21H34NO+
Molecular Weight316.51 g/mol
Exact Mass316.26
IUPAC Namebenzyl-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium
SMILESCC1(C)C2CCC1(C)C(OCC[N+](C)(C)Cc1ccccc1)C2
InChIInChI=1S/C21H34NO/c1-20(2)18-11-12-21(20,3)19(15-18)23-14-13-22(4,5)16-17-9-7-6-8-10-17/h6-10,18-19H,11-16H2,1-5H3/q+1
InChIKeyNKTJJBPQZBFCRF-UHFFFAOYSA-N
XLogP4.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-Norbornanol, 3-(benzylmethylaminomethyl)-
CID 98187
1-Benzyl-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]pyrrolidin-1-ium
CID 23847522
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-benzylpiperazin-1-yl)propanoate
CID 162661366
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-benzylpiperazin-1-yl)acetate
CID 162653585
Ramciclane
CID 3052772
2-[[(1R,4S)-2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-N,N-dimethylethanamine
CID 51346381
1-[Benzyl(2-hydroxyethyl)amino]-3-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-YL}oxy)propan-2-OL hydrochloride
CID 18593458
3-(2-bornanyloxy)-1-[N-benzyl(2-hydroxyethyl)amino]-2-propanol
CID 18593459
1-((1-phenylethyl)amino)-3-(((1S,4R)-1,7,7-trimet
CID 18593468
1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-(((1S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)oxy)propan-2-ol hydrochloride
CID 18593474
1-(4-benzylpiperazin-1-yl)-3-(((1S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)oxy)propan-2-ol dihydrochloride
CID 18593486
(1R,2R,3R,4R)-3-[2-(dibenzylamino)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 100926382

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium?
The IUPAC name of benzyl-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium (CID 3346974) is benzyl-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium.
What is the SMILES notation for benzyl-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium?
The canonical SMILES for benzyl-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium is CC1(C)C2CCC1(C)C(OCC[N+](C)(C)Cc1ccccc1)C2.
What is the InChIKey of benzyl-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium?
The InChIKey is NKTJJBPQZBFCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34NO/c1-20(2)18-11-12-21(20,3)19(15-18)23-14-13-22(4,5)16-17-9-7-6-8-10-17/h6-10,18-19H,11-16H2,1-5H3/q+1.
What are the key properties of benzyl-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium?
benzyl-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium has a molecular weight of 316.51 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium is sourced from PubChem (CID 3346974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).