1-(4-tert-butylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol;hydrochloride

C21H36ClNO2 — CID 2882825

IUPAC1-(4-tert-butylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol;hydrochloride
SMILESCC(NCC(O)COC1CCC(C(C)(C)C)CC1)c1ccccc1.Cl
InChIInChI=1S/C21H35NO2.ClH/c1-16(17-8-6-5-7-9-17)22-14-19(23)15-24-20-12-10-18(11-13-20)21(2,3)4;/h5-9,16,18-20,22-23H,10-15H2,1-4H3;1H
InChIKeySPPKNSCEGFESDZ-UHFFFAOYSA-N
MW369.98 g/mol
LogP4.74
Rot. Bonds7

About 1-(4-tert-butylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol;hydrochloride

1-(4-tert-butylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol;hydrochloride (PubChem CID 2882825) has the molecular formula C21H36ClNO2 and a molecular weight of 369.98 g/mol. Its IUPAC name is 1-(4-tert-butylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(4-tert-butylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol;hydrochloride
PubChem CID2882825
Molecular FormulaC21H36ClNO2
Molecular Weight369.98 g/mol
Exact Mass369.24
IUPAC Name1-(4-tert-butylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol;hydrochloride
SMILESCC(NCC(O)COC1CCC(C(C)(C)C)CC1)c1ccccc1.Cl
InChIInChI=1S/C21H35NO2.ClH/c1-16(17-8-6-5-7-9-17)22-14-19(23)15-24-20-12-10-18(11-13-20)21(2,3)4;/h5-9,16,18-20,22-23H,10-15H2,1-4H3;1H
InChIKeySPPKNSCEGFESDZ-UHFFFAOYSA-N
XLogP4.74
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.98
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol;hydrochloride?
The IUPAC name of 1-(4-tert-butylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol;hydrochloride (CID 2882825) is 1-(4-tert-butylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(4-tert-butylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(4-tert-butylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol;hydrochloride is CC(NCC(O)COC1CCC(C(C)(C)C)CC1)c1ccccc1.Cl.
What is the InChIKey of 1-(4-tert-butylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol;hydrochloride?
The InChIKey is SPPKNSCEGFESDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO2.ClH/c1-16(17-8-6-5-7-9-17)22-14-19(23)15-24-20-12-10-18(11-13-20)21(2,3)4;/h5-9,16,18-20,22-23H,10-15H2,1-4H3;1H.
What are the key properties of 1-(4-tert-butylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol;hydrochloride?
1-(4-tert-butylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol;hydrochloride has a molecular weight of 369.98 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol;hydrochloride is sourced from PubChem (CID 2882825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).