[1-hydroxy-1-(4-methylphenyl)butan-2-yl]-[3-(3-methoxyphenyl)-3-oxopropyl]azanium chloride

C21H28ClNO3 — CID 110179912

IUPAC[1-hydroxy-1-(4-methylphenyl)butan-2-yl]-[3-(3-methoxyphenyl)-3-oxopropyl]azanium chloride
SMILESCCC([NH2+]CCC(=O)c1cccc(OC)c1)C(O)c1ccc(C)cc1.[Cl-]
InChIInChI=1S/C21H27NO3.ClH/c1-4-19(21(24)16-10-8-15(2)9-11-16)22-13-12-20(23)17-6-5-7-18(14-17)25-3;/h5-11,14,19,21-22,24H,4,12-13H2,1-3H3;1H
InChIKeySLJWJWOSQGFWRH-UHFFFAOYSA-N
MW377.91 g/mol
LogP-0.34
Rot. Bonds9

About [1-hydroxy-1-(4-methylphenyl)butan-2-yl]-[3-(3-methoxyphenyl)-3-oxopropyl]azanium chloride

[1-hydroxy-1-(4-methylphenyl)butan-2-yl]-[3-(3-methoxyphenyl)-3-oxopropyl]azanium chloride (PubChem CID 110179912) has the molecular formula C21H28ClNO3 and a molecular weight of 377.91 g/mol. Its IUPAC name is [1-hydroxy-1-(4-methylphenyl)butan-2-yl]-[3-(3-methoxyphenyl)-3-oxopropyl]azanium chloride.

Molecular Properties

Compound Name[1-hydroxy-1-(4-methylphenyl)butan-2-yl]-[3-(3-methoxyphenyl)-3-oxopropyl]azanium chloride
PubChem CID110179912
Molecular FormulaC21H28ClNO3
Molecular Weight377.91 g/mol
Exact Mass377.18
IUPAC Name[1-hydroxy-1-(4-methylphenyl)butan-2-yl]-[3-(3-methoxyphenyl)-3-oxopropyl]azanium chloride
SMILESCCC([NH2+]CCC(=O)c1cccc(OC)c1)C(O)c1ccc(C)cc1.[Cl-]
InChIInChI=1S/C21H27NO3.ClH/c1-4-19(21(24)16-10-8-15(2)9-11-16)22-13-12-20(23)17-6-5-7-18(14-17)25-3;/h5-11,14,19,21-22,24H,4,12-13H2,1-3H3;1H
InChIKeySLJWJWOSQGFWRH-UHFFFAOYSA-N
XLogP-0.34
TPSA63.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.91
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(1R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(3-methoxyphenyl)propan-1-one
CID 6321246
1-(3-methoxyphenyl)propan-1-one;propane
CID 142960525
1-(3-methoxyphenyl)tetradecan-1-one
CID 146007363
[3-[3-(4-chlorobutoxy)phenyl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110176655
[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(3-hydroxy-5-methoxyphenyl)-3-oxopropyl]azanium chloride
CID 110175834
3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(3-methoxyphenyl)propan-1-one;hydrochloride
CID 5492951
[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-[3-[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-3-oxopropyl]azanium dichloride
CID 110180079
2-(2-methoxyphenoxy)ethyl-[3-(3-methoxyphenyl)-3-oxopropyl]azanium chloride
CID 110177067
N-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-4-(3-methoxyphenyl)-4-oxobutanamide
CID 110621860
2-[butan-2-yl(ethyl)amino]-1-(3-methoxyphenyl)ethanone
CID 43795970
1-(3-methoxyphenyl)-3-phenylpentan-1-one
CID 72785339
1-(3-methoxyphenyl)-2-[2-methylpropyl(pentan-3-yl)amino]ethanone
CID 79491164

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-1-(4-methylphenyl)butan-2-yl]-[3-(3-methoxyphenyl)-3-oxopropyl]azanium chloride?
The IUPAC name of [1-hydroxy-1-(4-methylphenyl)butan-2-yl]-[3-(3-methoxyphenyl)-3-oxopropyl]azanium chloride (CID 110179912) is [1-hydroxy-1-(4-methylphenyl)butan-2-yl]-[3-(3-methoxyphenyl)-3-oxopropyl]azanium chloride.
What is the SMILES notation for [1-hydroxy-1-(4-methylphenyl)butan-2-yl]-[3-(3-methoxyphenyl)-3-oxopropyl]azanium chloride?
The canonical SMILES for [1-hydroxy-1-(4-methylphenyl)butan-2-yl]-[3-(3-methoxyphenyl)-3-oxopropyl]azanium chloride is CCC([NH2+]CCC(=O)c1cccc(OC)c1)C(O)c1ccc(C)cc1.[Cl-].
What is the InChIKey of [1-hydroxy-1-(4-methylphenyl)butan-2-yl]-[3-(3-methoxyphenyl)-3-oxopropyl]azanium chloride?
The InChIKey is SLJWJWOSQGFWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3.ClH/c1-4-19(21(24)16-10-8-15(2)9-11-16)22-13-12-20(23)17-6-5-7-18(14-17)25-3;/h5-11,14,19,21-22,24H,4,12-13H2,1-3H3;1H.
What are the key properties of [1-hydroxy-1-(4-methylphenyl)butan-2-yl]-[3-(3-methoxyphenyl)-3-oxopropyl]azanium chloride?
[1-hydroxy-1-(4-methylphenyl)butan-2-yl]-[3-(3-methoxyphenyl)-3-oxopropyl]azanium chloride has a molecular weight of 377.91 g/mol, XLogP of -0.34, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-1-(4-methylphenyl)butan-2-yl]-[3-(3-methoxyphenyl)-3-oxopropyl]azanium chloride is sourced from PubChem (CID 110179912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).