2-amino-2-methyl-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride

C22H29ClF3NO2 — CID 66593892

IUPAC2-amino-2-methyl-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
SMILESCc1cccc(CCCOc2ccc(CCC(C)(N)CO)cc2C(F)(F)F)c1.Cl
InChIInChI=1S/C22H28F3NO2.ClH/c1-16-5-3-6-17(13-16)7-4-12-28-20-9-8-18(10-11-21(2,26)15-27)14-19(20)22(23,24)25;/h3,5-6,8-9,13-14,27H,4,7,10-12,15,26H2,1-2H3;1H
InChIKeyVFMCPYRRTFEQRC-UHFFFAOYSA-N
MW431.93 g/mol
LogP5.09
Rot. Bonds9

About 2-amino-2-methyl-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride

2-amino-2-methyl-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride (PubChem CID 66593892) has the molecular formula C22H29ClF3NO2 and a molecular weight of 431.93 g/mol. Its IUPAC name is 2-amino-2-methyl-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-amino-2-methyl-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
PubChem CID66593892
Molecular FormulaC22H29ClF3NO2
Molecular Weight431.93 g/mol
Exact Mass431.18
IUPAC Name2-amino-2-methyl-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
SMILESCc1cccc(CCCOc2ccc(CCC(C)(N)CO)cc2C(F)(F)F)c1.Cl
InChIInChI=1S/C22H28F3NO2.ClH/c1-16-5-3-6-17(13-16)7-4-12-28-20-9-8-18(10-11-21(2,26)15-27)14-19(20)22(23,24)25;/h3,5-6,8-9,13-14,27H,4,7,10-12,15,26H2,1-2H3;1H
InChIKeyVFMCPYRRTFEQRC-UHFFFAOYSA-N
XLogP5.09
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.93
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-2-methyl-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride?
The IUPAC name of 2-amino-2-methyl-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride (CID 66593892) is 2-amino-2-methyl-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride.
What is the SMILES notation for 2-amino-2-methyl-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride?
The canonical SMILES for 2-amino-2-methyl-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride is Cc1cccc(CCCOc2ccc(CCC(C)(N)CO)cc2C(F)(F)F)c1.Cl.
What is the InChIKey of 2-amino-2-methyl-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride?
The InChIKey is VFMCPYRRTFEQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3NO2.ClH/c1-16-5-3-6-17(13-16)7-4-12-28-20-9-8-18(10-11-21(2,26)15-27)14-19(20)22(23,24)25;/h3,5-6,8-9,13-14,27H,4,7,10-12,15,26H2,1-2H3;1H.
What are the key properties of 2-amino-2-methyl-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride?
2-amino-2-methyl-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride has a molecular weight of 431.93 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride is sourced from PubChem (CID 66593892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).