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

C27H30ClF3N2O4 — CID 44534296

IUPAC3-[4-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCCOc1ccc(CNCc2cccc(Oc3ccc(Cl)cc3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29ClN2O2.C2HF3O2/c1-28(2)15-4-16-29-23-11-7-20(8-12-23)18-27-19-21-5-3-6-25(17-21)30-24-13-9-22(26)10-14-24;3-2(4,5)1(6)7/h3,5-14,17,27H,4,15-16,18-19H2,1-2H3;(H,6,7)
InChIKeyCVEIYCUZWZIOKB-UHFFFAOYSA-N
MW538.99 g/mol
LogP6.39
Rot. Bonds11

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

3-[4-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 44534296) has the molecular formula C27H30ClF3N2O4 and a molecular weight of 538.99 g/mol. Its IUPAC name is 3-[4-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID44534296
Molecular FormulaC27H30ClF3N2O4
Molecular Weight538.99 g/mol
Exact Mass538.18
IUPAC Name3-[4-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCCOc1ccc(CNCc2cccc(Oc3ccc(Cl)cc3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29ClN2O2.C2HF3O2/c1-28(2)15-4-16-29-23-11-7-20(8-12-23)18-27-19-21-5-3-6-25(17-21)30-24-13-9-22(26)10-14-24;3-2(4,5)1(6)7/h3,5-14,17,27H,4,15-16,18-19H2,1-2H3;(H,6,7)
InChIKeyCVEIYCUZWZIOKB-UHFFFAOYSA-N
XLogP6.39
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.99
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

N-benzyl-4-(4-chloro-3-ethylphenoxy)-1-butanamine oxalate
CID 2935623
N-[[3-(4-Chlorophenoxy)phenyl]methyl]-4-[3-(dimethylamino)propoxy]benzeneethanamine Trifluoroacetate
CID 44534291
N'-benzyl-N'-[(4-phenylmethoxyphenyl)methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 49796757
3-[3-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid
CID 44534289
2-(2-chlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine;2,2,2-trifluoroacetic acid
CID 44535995
N',N'-bis[(4-butoxyphenyl)methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 49796781
N'-benzyl-N'-[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 49796789
N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid
CID 44483168
N-[(3-chlorophenyl)methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid
CID 44483172
N-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid
CID 44483175
N-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid
CID 44593872
1-{3-[(4-chlorobenzyl)oxy]phenyl}-N-(4-methoxybenzyl)methanamine
CID 4724115

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid (CID 44534296) is 3-[4-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid is CN(C)CCCOc1ccc(CNCc2cccc(Oc3ccc(Cl)cc3)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is CVEIYCUZWZIOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O2.C2HF3O2/c1-28(2)15-4-16-29-23-11-7-20(8-12-23)18-27-19-21-5-3-6-25(17-21)30-24-13-9-22(26)10-14-24;3-2(4,5)1(6)7/h3,5-14,17,27H,4,15-16,18-19H2,1-2H3;(H,6,7).
What are the key properties of 3-[4-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid?
3-[4-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 538.99 g/mol, XLogP of 6.39, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44534296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).