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

C25H29ClN2O2 — CID 44534297

IUPAC3-[4-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]phenoxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1ccc(CNCc2cccc(Oc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C25H29ClN2O2/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/h3,5-14,17,27H,4,15-16,18-19H2,1-2H3
InChIKeyFQCFMFOVSZIUHD-UHFFFAOYSA-N
MW424.97 g/mol
LogP5.75
Rot. Bonds11

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

3-[4-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 44534297) has the molecular formula C25H29ClN2O2 and a molecular weight of 424.97 g/mol. Its IUPAC name is 3-[4-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]phenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]phenoxy]-N,N-dimethylpropan-1-amine
PubChem CID44534297
Molecular FormulaC25H29ClN2O2
Molecular Weight424.97 g/mol
Exact Mass424.19
IUPAC Name3-[4-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]phenoxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1ccc(CNCc2cccc(Oc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C25H29ClN2O2/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/h3,5-14,17,27H,4,15-16,18-19H2,1-2H3
InChIKeyFQCFMFOVSZIUHD-UHFFFAOYSA-N
XLogP5.75
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.97
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid
CID 44534291
3-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylpropan-1-amine
CID 70586512
2-phenoxy-N-[(3-phenoxyphenyl)methyl]ethanamine
CID 70077436
1-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)methyl]methanamine
CID 60776460
4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbutan-1-amine
CID 70587646
N-[[3-(2-phenoxyethoxy)phenyl]methyl]-1-phenylmethanamine
CID 54797296
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-propoxyphenyl)methanamine
CID 62539082
1-(azetidin-3-yl)-N-[[3-(4-chlorophenoxy)phenyl]methyl]methanamine
CID 135164635
2-[3-[[2-(4-chlorophenoxy)ethylamino]methyl]phenoxy]propanoic acid
CID 70806450
N-[[3-(4-propylphenoxy)phenyl]methyl]ethanamine
CID 63942334
3-(3-butoxyphenoxy)-N,N-dimethylpropan-1-amine
CID 2993413
1-(4-tert-butylphenyl)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]methanamine
CID 54804575

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]phenoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[4-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]phenoxy]-N,N-dimethylpropan-1-amine (CID 44534297) is 3-[4-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]phenoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[4-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]phenoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[4-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]phenoxy]-N,N-dimethylpropan-1-amine is CN(C)CCCOc1ccc(CNCc2cccc(Oc3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of 3-[4-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]phenoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is FQCFMFOVSZIUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O2/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/h3,5-14,17,27H,4,15-16,18-19H2,1-2H3.
What are the key properties of 3-[4-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]phenoxy]-N,N-dimethylpropan-1-amine?
3-[4-[[[3-(4-chlorophenoxy)phenyl]methylamino]methyl]phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 424.97 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 44534297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).