1-[1-(4-ethylphenyl)ethylamino]-3-(4-propan-2-ylphenoxy)propan-2-ol;hydrochloride

C22H32ClNO2 — CID 138958832

IUPAC1-[1-(4-ethylphenyl)ethylamino]-3-(4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
SMILESCCc1ccc(C(C)NCC(O)COc2ccc(C(C)C)cc2)cc1.Cl
InChIInChI=1S/C22H31NO2.ClH/c1-5-18-6-8-20(9-7-18)17(4)23-14-21(24)15-25-22-12-10-19(11-13-22)16(2)3;/h6-13,16-17,21,23-24H,5,14-15H2,1-4H3;1H
InChIKeyJQQCERBTFPNQEG-UHFFFAOYSA-N
MW377.96 g/mol
LogP4.88
Rot. Bonds9

About 1-[1-(4-ethylphenyl)ethylamino]-3-(4-propan-2-ylphenoxy)propan-2-ol;hydrochloride

1-[1-(4-ethylphenyl)ethylamino]-3-(4-propan-2-ylphenoxy)propan-2-ol;hydrochloride (PubChem CID 138958832) has the molecular formula C22H32ClNO2 and a molecular weight of 377.96 g/mol. Its IUPAC name is 1-[1-(4-ethylphenyl)ethylamino]-3-(4-propan-2-ylphenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[1-(4-ethylphenyl)ethylamino]-3-(4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
PubChem CID138958832
Molecular FormulaC22H32ClNO2
Molecular Weight377.96 g/mol
Exact Mass377.21
IUPAC Name1-[1-(4-ethylphenyl)ethylamino]-3-(4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
SMILESCCc1ccc(C(C)NCC(O)COc2ccc(C(C)C)cc2)cc1.Cl
InChIInChI=1S/C22H31NO2.ClH/c1-5-18-6-8-20(9-7-18)17(4)23-14-21(24)15-25-22-12-10-19(11-13-22)16(2)3;/h6-13,16-17,21,23-24H,5,14-15H2,1-4H3;1H
InChIKeyJQQCERBTFPNQEG-UHFFFAOYSA-N
XLogP4.88
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.96
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethylphenoxy)-3-(1-thiophen-3-ylethylamino)propan-2-ol
CID 62841185
1-(4-ethylphenoxy)-3-(1-hydroxypropan-2-ylamino)propan-2-ol
CID 60909876
1-(4-propan-2-ylphenoxy)-3-(1-thiophen-2-ylethylamino)propan-2-ol;hydrochloride
CID 138959117
1-(4-chloro-2-methylphenoxy)-3-[1-(4-ethylphenyl)ethylamino]propan-2-ol;hydrochloride
CID 138958863
1-[1-(4-ethylphenyl)ethylamino]-3-(2-methylphenoxy)propan-2-ol
CID 112768289
1-[1-(4-ethylphenyl)ethylamino]-3-naphthalen-1-yloxypropan-2-ol;hydrochloride
CID 138958899
1-(4-ethylphenoxy)-3-(methylamino)propan-2-ol
CID 43188012
(2R)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787572
(2S)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787574
(2S)-1-(4-methoxyphenoxy)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 7025078
1-[1-(4-ethylphenyl)ethylamino]-3-(1-phenylpropoxy)propan-2-ol;hydrochloride
CID 138958903
N-ethyl-2-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]propanamide
CID 61477112

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-ethylphenyl)ethylamino]-3-(4-propan-2-ylphenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-[1-(4-ethylphenyl)ethylamino]-3-(4-propan-2-ylphenoxy)propan-2-ol;hydrochloride (CID 138958832) is 1-[1-(4-ethylphenyl)ethylamino]-3-(4-propan-2-ylphenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[1-(4-ethylphenyl)ethylamino]-3-(4-propan-2-ylphenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[1-(4-ethylphenyl)ethylamino]-3-(4-propan-2-ylphenoxy)propan-2-ol;hydrochloride is CCc1ccc(C(C)NCC(O)COc2ccc(C(C)C)cc2)cc1.Cl.
What is the InChIKey of 1-[1-(4-ethylphenyl)ethylamino]-3-(4-propan-2-ylphenoxy)propan-2-ol;hydrochloride?
The InChIKey is JQQCERBTFPNQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2.ClH/c1-5-18-6-8-20(9-7-18)17(4)23-14-21(24)15-25-22-12-10-19(11-13-22)16(2)3;/h6-13,16-17,21,23-24H,5,14-15H2,1-4H3;1H.
What are the key properties of 1-[1-(4-ethylphenyl)ethylamino]-3-(4-propan-2-ylphenoxy)propan-2-ol;hydrochloride?
1-[1-(4-ethylphenyl)ethylamino]-3-(4-propan-2-ylphenoxy)propan-2-ol;hydrochloride has a molecular weight of 377.96 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-ethylphenyl)ethylamino]-3-(4-propan-2-ylphenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 138958832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).