(1-hydroxy-1-phenylpropan-2-yl)-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]azanium chloride

C20H26ClNO3 — CID 110177664

IUPAC(1-hydroxy-1-phenylpropan-2-yl)-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]azanium chloride
SMILESCOc1ccc(C)cc1C(=O)CC[NH2+]C(C)C(O)c1ccccc1.[Cl-]
InChIInChI=1S/C20H25NO3.ClH/c1-14-9-10-19(24-3)17(13-14)18(22)11-12-21-15(2)20(23)16-7-5-4-6-8-16;/h4-10,13,15,20-21,23H,11-12H2,1-3H3;1H
InChIKeyRLHOBZYVRUJVQT-UHFFFAOYSA-N
MW363.89 g/mol
LogP-0.73
Rot. Bonds8

About (1-hydroxy-1-phenylpropan-2-yl)-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]azanium chloride

(1-hydroxy-1-phenylpropan-2-yl)-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]azanium chloride (PubChem CID 110177664) has the molecular formula C20H26ClNO3 and a molecular weight of 363.89 g/mol. Its IUPAC name is (1-hydroxy-1-phenylpropan-2-yl)-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]azanium chloride.

Molecular Properties

Compound Name(1-hydroxy-1-phenylpropan-2-yl)-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]azanium chloride
PubChem CID110177664
Molecular FormulaC20H26ClNO3
Molecular Weight363.89 g/mol
Exact Mass363.16
IUPAC Name(1-hydroxy-1-phenylpropan-2-yl)-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]azanium chloride
SMILESCOc1ccc(C)cc1C(=O)CC[NH2+]C(C)C(O)c1ccccc1.[Cl-]
InChIInChI=1S/C20H25NO3.ClH/c1-14-9-10-19(24-3)17(13-14)18(22)11-12-21-15(2)20(23)16-7-5-4-6-8-16;/h4-10,13,15,20-21,23H,11-12H2,1-3H3;1H
InChIKeyRLHOBZYVRUJVQT-UHFFFAOYSA-N
XLogP-0.73
TPSA63.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride
CID 110174232
[1-(3-fluoro-4-methoxyphenyl)-1-hydroxypropan-2-yl]-(3-oxo-3-phenylpropyl)azanium chloride
CID 110177176
[3-[4-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110175811
[3-(4-bromophenyl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110175523
1-(2-methoxy-5-methylphenyl)pentane-1,4-dione
CID 94682943
[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride
CID 110179956
(1-hydroxy-1-phenylpropan-2-yl)-[(E)-3-oxo-5-phenylpent-4-enyl]azanium chloride
CID 110175418
(1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(4,5,5-trimethyl-2-oxofuran-3-yl)propyl]azanium chloride
CID 110177366
2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 108795992
3-methoxy-1-(2-methoxy-5-methylphenyl)propan-1-one
CID 62796966
[3-[3-(4-chlorobutoxy)phenyl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110176655
4-(2-methoxy-5-methylphenyl)-4-oxo-N-pyridin-2-ylbutanamide
CID 35035900

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-1-phenylpropan-2-yl)-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]azanium chloride?
The IUPAC name of (1-hydroxy-1-phenylpropan-2-yl)-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]azanium chloride (CID 110177664) is (1-hydroxy-1-phenylpropan-2-yl)-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]azanium chloride.
What is the SMILES notation for (1-hydroxy-1-phenylpropan-2-yl)-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]azanium chloride?
The canonical SMILES for (1-hydroxy-1-phenylpropan-2-yl)-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]azanium chloride is COc1ccc(C)cc1C(=O)CC[NH2+]C(C)C(O)c1ccccc1.[Cl-].
What is the InChIKey of (1-hydroxy-1-phenylpropan-2-yl)-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]azanium chloride?
The InChIKey is RLHOBZYVRUJVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3.ClH/c1-14-9-10-19(24-3)17(13-14)18(22)11-12-21-15(2)20(23)16-7-5-4-6-8-16;/h4-10,13,15,20-21,23H,11-12H2,1-3H3;1H.
What are the key properties of (1-hydroxy-1-phenylpropan-2-yl)-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]azanium chloride?
(1-hydroxy-1-phenylpropan-2-yl)-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]azanium chloride has a molecular weight of 363.89 g/mol, XLogP of -0.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-1-phenylpropan-2-yl)-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]azanium chloride is sourced from PubChem (CID 110177664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).