3-[4-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid

C28H32ClF3N2O4 — CID 44534291

IUPAC3-[4-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCCOc1ccc(CCNCc2cccc(Oc3ccc(Cl)cc3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31ClN2O2.C2HF3O2/c1-29(2)17-4-18-30-24-11-7-21(8-12-24)15-16-28-20-22-5-3-6-26(19-22)31-25-13-9-23(27)10-14-25;3-2(4,5)1(6)7/h3,5-14,19,28H,4,15-18,20H2,1-2H3;(H,6,7)
InChIKeyKHWYVJZFLHKTNV-UHFFFAOYSA-N
MW553.02 g/mol
LogP6.43
Rot. Bonds12

About 3-[4-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid

3-[4-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 44534291) has the molecular formula C28H32ClF3N2O4 and a molecular weight of 553.02 g/mol. Its IUPAC name is 3-[4-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID44534291
Molecular FormulaC28H32ClF3N2O4
Molecular Weight553.02 g/mol
Exact Mass552.20
IUPAC Name3-[4-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCCOc1ccc(CCNCc2cccc(Oc3ccc(Cl)cc3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31ClN2O2.C2HF3O2/c1-29(2)17-4-18-30-24-11-7-21(8-12-24)15-16-28-20-22-5-3-6-26(19-22)31-25-13-9-23(27)10-14-25;3-2(4,5)1(6)7/h3,5-14,19,28H,4,15-18,20H2,1-2H3;(H,6,7)
InChIKeyKHWYVJZFLHKTNV-UHFFFAOYSA-N
XLogP6.43
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.02
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid 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-[4-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 44534297
2-[3-[[2-(4-chlorophenoxy)ethylamino]methyl]phenoxy]propanoic acid
CID 70806450
3-[[4-[(3-phenoxyphenyl)methoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121224
2-phenoxy-N-[(3-phenoxyphenyl)methyl]ethanamine
CID 70077436
2-(4-chlorophenyl)-N-[(3-ethoxyphenyl)methyl]ethanamine
CID 17208568
3-[[3-(9-phenylnonoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121175
3-[[3-(8-phenyloctoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121710
2-(4-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine;hydrochloride
CID 17208566
N-[2-(4-chlorophenoxy)ethyl]-2-phenylethanamine;oxalic acid
CID 2936042
3-(4-chlorophenoxy)-N-(2-phenylethyl)propan-1-amine
CID 82097635
3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121437
N-[2-(4-chlorophenyl)ethyl]-2-[methyl(3-phenoxypropyl)amino]acetamide
CID 55648751

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid (CID 44534291) is 3-[4-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid is CN(C)CCCOc1ccc(CCNCc2cccc(Oc3ccc(Cl)cc3)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is KHWYVJZFLHKTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O2.C2HF3O2/c1-29(2)17-4-18-30-24-11-7-21(8-12-24)15-16-28-20-22-5-3-6-26(19-22)31-25-13-9-23(27)10-14-25;3-2(4,5)1(6)7/h3,5-14,19,28H,4,15-18,20H2,1-2H3;(H,6,7).
What are the key properties of 3-[4-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid?
3-[4-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 553.02 g/mol, XLogP of 6.43, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44534291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).