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

C21H34ClNO2 — CID 18593468

IUPAC1-(1-phenylethylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride
SMILESCC(NCC(O)COC1CC2CCC1(C)C2(C)C)c1ccccc1.Cl
InChIInChI=1S/C21H33NO2.ClH/c1-15(16-8-6-5-7-9-16)22-13-18(23)14-24-19-12-17-10-11-21(19,4)20(17,2)3;/h5-9,15,17-19,22-23H,10-14H2,1-4H3;1H
InChIKeyNVJJXQBHECNERE-UHFFFAOYSA-N
MW367.96 g/mol
LogP4.35
Rot. Bonds7

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

1-(1-phenylethylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride (PubChem CID 18593468) has the molecular formula C21H34ClNO2 and a molecular weight of 367.96 g/mol. Its IUPAC name is 1-(1-phenylethylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(1-phenylethylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride
PubChem CID18593468
Molecular FormulaC21H34ClNO2
Molecular Weight367.96 g/mol
Exact Mass367.23
IUPAC Name1-(1-phenylethylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride
SMILESCC(NCC(O)COC1CC2CCC1(C)C2(C)C)c1ccccc1.Cl
InChIInChI=1S/C21H33NO2.ClH/c1-15(16-8-6-5-7-9-16)22-13-18(23)14-24-19-12-17-10-11-21(19,4)20(17,2)3;/h5-9,15,17-19,22-23H,10-14H2,1-4H3;1H
InChIKeyNVJJXQBHECNERE-UHFFFAOYSA-N
XLogP4.35
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.96
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

{3-[2-(Adamantan-1-YL)ethoxy]-2-hydroxypropyl}(1-phenylethyl)amine hydrochloride
CID 2882626
1-[(4-Tert-butylcyclohexyl)oxy]-3-[(1-phenylethyl)amino]-2-propanol hydrochloride
CID 2882825
CID 16196804
CID 16196804
1-(4-Tert-butylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol
CID 2882826
3-(Benzylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 14559524
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-(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-(5-Methyl-2-propan-2-ylcyclohexyl)oxy-3-(1-phenylethylamino)-2-propanol
CID 3314979
(1R,2S,3R,4S)-3-(benzylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 14559525
(3S)-3-(benzylamino)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 135039372

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylethylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride?
The IUPAC name of 1-(1-phenylethylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride (CID 18593468) is 1-(1-phenylethylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(1-phenylethylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride?
The canonical SMILES for 1-(1-phenylethylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride is CC(NCC(O)COC1CC2CCC1(C)C2(C)C)c1ccccc1.Cl.
What is the InChIKey of 1-(1-phenylethylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride?
The InChIKey is NVJJXQBHECNERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2.ClH/c1-15(16-8-6-5-7-9-16)22-13-18(23)14-24-19-12-17-10-11-21(19,4)20(17,2)3;/h5-9,15,17-19,22-23H,10-14H2,1-4H3;1H.
What are the key properties of 1-(1-phenylethylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride?
1-(1-phenylethylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride has a molecular weight of 367.96 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylethylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride is sourced from PubChem (CID 18593468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).