1-[benzyl(2-hydroxyethyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride

C22H36ClNO3 — CID 18593458

IUPAC1-[benzyl(2-hydroxyethyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride
SMILESCC1(C)C2CCC1(C)C(OCC(O)CN(CCO)Cc1ccccc1)C2.Cl
InChIInChI=1S/C22H35NO3.ClH/c1-21(2)18-9-10-22(21,3)20(13-18)26-16-19(25)15-23(11-12-24)14-17-7-5-4-6-8-17;/h4-8,18-20,24-25H,9-16H2,1-3H3;1H
InChIKeyJQORPZNVPDMLQX-UHFFFAOYSA-N
MW397.99 g/mol
LogP3.49
Rot. Bonds9

About 1-[benzyl(2-hydroxyethyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride

1-[benzyl(2-hydroxyethyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride (PubChem CID 18593458) has the molecular formula C22H36ClNO3 and a molecular weight of 397.99 g/mol. Its IUPAC name is 1-[benzyl(2-hydroxyethyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[benzyl(2-hydroxyethyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride
PubChem CID18593458
Molecular FormulaC22H36ClNO3
Molecular Weight397.99 g/mol
Exact Mass397.24
IUPAC Name1-[benzyl(2-hydroxyethyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride
SMILESCC1(C)C2CCC1(C)C(OCC(O)CN(CCO)Cc1ccccc1)C2.Cl
InChIInChI=1S/C22H35NO3.ClH/c1-21(2)18-9-10-22(21,3)20(13-18)26-16-19(25)15-23(11-12-24)14-17-7-5-4-6-8-17;/h4-8,18-20,24-25H,9-16H2,1-3H3;1H
InChIKeyJQORPZNVPDMLQX-UHFFFAOYSA-N
XLogP3.49
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.99
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[benzyl(2-hydroxyethyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride with MolForge

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Related Compounds

2-Norbornanol, 3-(benzylmethylaminomethyl)-
CID 98187
CID 16196804
CID 16196804
1-Benzyl-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]pyrrolidin-1-ium
CID 23847522
CID 11958898
CID 11958898
1-(4-(4-chlorobenzyl)piperazin-1-yl)-3-(((1S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)oxy)propan-2-ol dihydrochloride
CID 18593488
1-(4-Benzyl-1-piperazinyl)-3-[(2-isopropyl-5-methylcyclohexyl)oxy]-2-propanol dihydrochloride
CID 2867090
1-(4-Benzylpiperazin-1-yl)-3-((2-isopropyl-5-methylcyclohexyl)oxy)propan-2-ol dihydrochloride
CID 2867089
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
1-(4-benzylpiperazin-1-yl)-3-((1R,4S)-bicyclo[2.2.1]heptan-2-ylmethoxy)propan-2-ol dihydrochloride
CID 45283731

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl(2-hydroxyethyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride?
The IUPAC name of 1-[benzyl(2-hydroxyethyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride (CID 18593458) is 1-[benzyl(2-hydroxyethyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[benzyl(2-hydroxyethyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride?
The canonical SMILES for 1-[benzyl(2-hydroxyethyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride is CC1(C)C2CCC1(C)C(OCC(O)CN(CCO)Cc1ccccc1)C2.Cl.
What is the InChIKey of 1-[benzyl(2-hydroxyethyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride?
The InChIKey is JQORPZNVPDMLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO3.ClH/c1-21(2)18-9-10-22(21,3)20(13-18)26-16-19(25)15-23(11-12-24)14-17-7-5-4-6-8-17;/h4-8,18-20,24-25H,9-16H2,1-3H3;1H.
What are the key properties of 1-[benzyl(2-hydroxyethyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride?
1-[benzyl(2-hydroxyethyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride has a molecular weight of 397.99 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl(2-hydroxyethyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride is sourced from PubChem (CID 18593458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).