1-[4-[2-hydroxy-3-[1-(4-methylphenyl)propylamino]propoxy]phenyl]ethanone;hydrochloride

C21H28ClNO3 — CID 138960102

IUPAC1-[4-[2-hydroxy-3-[1-(4-methylphenyl)propylamino]propoxy]phenyl]ethanone;hydrochloride
SMILESCCC(NCC(O)COc1ccc(C(C)=O)cc1)c1ccc(C)cc1.Cl
InChIInChI=1S/C21H27NO3.ClH/c1-4-21(18-7-5-15(2)6-8-18)22-13-19(24)14-25-20-11-9-17(10-12-20)16(3)23;/h5-12,19,21-22,24H,4,13-14H2,1-3H3;1H
InChIKeyCUYQLIWURGYCHW-UHFFFAOYSA-N
MW377.91 g/mol
LogP4.10
Rot. Bonds9

About 1-[4-[2-hydroxy-3-[1-(4-methylphenyl)propylamino]propoxy]phenyl]ethanone;hydrochloride

1-[4-[2-hydroxy-3-[1-(4-methylphenyl)propylamino]propoxy]phenyl]ethanone;hydrochloride (PubChem CID 138960102) has the molecular formula C21H28ClNO3 and a molecular weight of 377.91 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-[1-(4-methylphenyl)propylamino]propoxy]phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[2-hydroxy-3-[1-(4-methylphenyl)propylamino]propoxy]phenyl]ethanone;hydrochloride
PubChem CID138960102
Molecular FormulaC21H28ClNO3
Molecular Weight377.91 g/mol
Exact Mass377.18
IUPAC Name1-[4-[2-hydroxy-3-[1-(4-methylphenyl)propylamino]propoxy]phenyl]ethanone;hydrochloride
SMILESCCC(NCC(O)COc1ccc(C(C)=O)cc1)c1ccc(C)cc1.Cl
InChIInChI=1S/C21H27NO3.ClH/c1-4-21(18-7-5-15(2)6-8-18)22-13-19(24)14-25-20-11-9-17(10-12-20)16(3)23;/h5-12,19,21-22,24H,4,13-14H2,1-3H3;1H
InChIKeyCUYQLIWURGYCHW-UHFFFAOYSA-N
XLogP4.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.91
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-methylphenyl)propylamino]-3-(4-propylphenoxy)propan-2-ol
CID 138960105
1-[1-(4-methylphenyl)propylamino]-3-(4-nitrophenoxy)propan-2-ol
CID 138960109
1-[1-(4-methylphenyl)propylamino]butan-2-ol
CID 115899605
1-(2-chlorophenoxy)-3-[1-(4-methylphenyl)propylamino]propan-2-ol;hydrochloride
CID 138960082
1-(4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 16812220
1-(2,4-dichlorophenoxy)-3-[1-(4-methylphenyl)propylamino]propan-2-ol;hydrochloride
CID 138960076
(2S)-2-[[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]amino]butan-1-ol
CID 41474772
1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]ethanone;hydrochloride
CID 2966544
(2S)-1-[[(1R)-1-(4-methylphenyl)propyl]amino]propan-2-ol
CID 93081997
3-[4-[1-(propylamino)propyl]phenoxy]propane-1,2-diol
CID 82850496
1-[4-[3-(4-chlorophenoxy)-2-hydroxypropoxy]phenyl]ethanone
CID 11255678
1-[4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]phenyl]ethanone
CID 3417444

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-[1-(4-methylphenyl)propylamino]propoxy]phenyl]ethanone;hydrochloride?
The IUPAC name of 1-[4-[2-hydroxy-3-[1-(4-methylphenyl)propylamino]propoxy]phenyl]ethanone;hydrochloride (CID 138960102) is 1-[4-[2-hydroxy-3-[1-(4-methylphenyl)propylamino]propoxy]phenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[2-hydroxy-3-[1-(4-methylphenyl)propylamino]propoxy]phenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[4-[2-hydroxy-3-[1-(4-methylphenyl)propylamino]propoxy]phenyl]ethanone;hydrochloride is CCC(NCC(O)COc1ccc(C(C)=O)cc1)c1ccc(C)cc1.Cl.
What is the InChIKey of 1-[4-[2-hydroxy-3-[1-(4-methylphenyl)propylamino]propoxy]phenyl]ethanone;hydrochloride?
The InChIKey is CUYQLIWURGYCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3.ClH/c1-4-21(18-7-5-15(2)6-8-18)22-13-19(24)14-25-20-11-9-17(10-12-20)16(3)23;/h5-12,19,21-22,24H,4,13-14H2,1-3H3;1H.
What are the key properties of 1-[4-[2-hydroxy-3-[1-(4-methylphenyl)propylamino]propoxy]phenyl]ethanone;hydrochloride?
1-[4-[2-hydroxy-3-[1-(4-methylphenyl)propylamino]propoxy]phenyl]ethanone;hydrochloride has a molecular weight of 377.91 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxy-3-[1-(4-methylphenyl)propylamino]propoxy]phenyl]ethanone;hydrochloride is sourced from PubChem (CID 138960102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).