[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(4-methylphenyl)propyl]azanium chloride

C26H32ClNO2 — CID 110185128

IUPAC[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(4-methylphenyl)propyl]azanium chloride
SMILESCc1ccc(CCC[NH2+]C(C)C(O)c2ccc(OCc3ccccc3)cc2)cc1.[Cl-]
InChIInChI=1S/C26H31NO2.ClH/c1-20-10-12-22(13-11-20)9-6-18-27-21(2)26(28)24-14-16-25(17-15-24)29-19-23-7-4-3-5-8-23;/h3-5,7-8,10-17,21,26-28H,6,9,18-19H2,1-2H3;1H
InChIKeyJKOAYFIZURCGKV-UHFFFAOYSA-N
MW426.00 g/mol
LogP1.20
Rot. Bonds10

About [1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(4-methylphenyl)propyl]azanium chloride

[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(4-methylphenyl)propyl]azanium chloride (PubChem CID 110185128) has the molecular formula C26H32ClNO2 and a molecular weight of 426.00 g/mol. Its IUPAC name is [1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(4-methylphenyl)propyl]azanium chloride.

Molecular Properties

Compound Name[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(4-methylphenyl)propyl]azanium chloride
PubChem CID110185128
Molecular FormulaC26H32ClNO2
Molecular Weight426.00 g/mol
Exact Mass425.21
IUPAC Name[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(4-methylphenyl)propyl]azanium chloride
SMILESCc1ccc(CCC[NH2+]C(C)C(O)c2ccc(OCc3ccccc3)cc2)cc1.[Cl-]
InChIInChI=1S/C26H31NO2.ClH/c1-20-10-12-22(13-11-20)9-6-18-27-21(2)26(28)24-14-16-25(17-15-24)29-19-23-7-4-3-5-8-23;/h3-5,7-8,10-17,21,26-28H,6,9,18-19H2,1-2H3;1H
InChIKeyJKOAYFIZURCGKV-UHFFFAOYSA-N
XLogP1.20
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.00
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(4-methylphenyl)propyl]azanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,4-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]azanium chloride
CID 110185116
[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(3-methoxyphenyl)propyl]azanium chloride
CID 110185098
[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-[(4-phenylmethoxyphenyl)methyl]azanium
CID 7390028
[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(4-hydroxyphenyl)propyl]azanium chloride
CID 110185524
[4-[(4-chlorophenyl)methoxy]phenyl]methyl-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]azanium
CID 7311627
[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(3-methoxyphenyl)propyl]azanium chloride
CID 110185130
(1S,2R)-2-(2-phenylethylamino)-1-(4-phenylmethoxyphenyl)propan-1-ol
CID 69303183
(2S)-4-(4-phenylmethoxyphenyl)butan-2-ol
CID 93002881
[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-[(3-phenylmethoxyphenyl)methyl]azanium
CID 7311571
1-[4-[(4-pentylphenyl)methoxy]phenyl]ethanol
CID 139765630
1-(4-methylphenyl)-N-[(4-phenylmethoxyphenyl)methyl]ethanamine
CID 22483118
(1S)-1-(4-methylphenyl)-N-[(4-phenylmethoxyphenyl)methyl]ethanamine
CID 113263052

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(4-methylphenyl)propyl]azanium chloride?
The IUPAC name of [1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(4-methylphenyl)propyl]azanium chloride (CID 110185128) is [1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(4-methylphenyl)propyl]azanium chloride.
What is the SMILES notation for [1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(4-methylphenyl)propyl]azanium chloride?
The canonical SMILES for [1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(4-methylphenyl)propyl]azanium chloride is Cc1ccc(CCC[NH2+]C(C)C(O)c2ccc(OCc3ccccc3)cc2)cc1.[Cl-].
What is the InChIKey of [1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(4-methylphenyl)propyl]azanium chloride?
The InChIKey is JKOAYFIZURCGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2.ClH/c1-20-10-12-22(13-11-20)9-6-18-27-21(2)26(28)24-14-16-25(17-15-24)29-19-23-7-4-3-5-8-23;/h3-5,7-8,10-17,21,26-28H,6,9,18-19H2,1-2H3;1H.
What are the key properties of [1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(4-methylphenyl)propyl]azanium chloride?
[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(4-methylphenyl)propyl]azanium chloride has a molecular weight of 426.00 g/mol, XLogP of 1.20, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(4-methylphenyl)propyl]azanium chloride is sourced from PubChem (CID 110185128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).