3-chloro-4-[1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyaniline

C17H18Cl2N2O — CID 137455260

IUPAC3-chloro-4-[1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyaniline
SMILESCc1cc(N2CCC(Oc3ccc(N)cc3Cl)C2)ccc1Cl
InChIInChI=1S/C17H18Cl2N2O/c1-11-8-13(3-4-15(11)18)21-7-6-14(10-21)22-17-5-2-12(20)9-16(17)19/h2-5,8-9,14H,6-7,10,20H2,1H3
InChIKeyWIYSHDJLUVHRFX-UHFFFAOYSA-N
MW337.25 g/mol
LogP4.54
Rot. Bonds3

About 3-chloro-4-[1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyaniline

3-chloro-4-[1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyaniline (PubChem CID 137455260) has the molecular formula C17H18Cl2N2O and a molecular weight of 337.25 g/mol. Its IUPAC name is 3-chloro-4-[1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyaniline.

Molecular Properties

Compound Name3-chloro-4-[1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyaniline
PubChem CID137455260
Molecular FormulaC17H18Cl2N2O
Molecular Weight337.25 g/mol
Exact Mass336.08
IUPAC Name3-chloro-4-[1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyaniline
SMILESCc1cc(N2CCC(Oc3ccc(N)cc3Cl)C2)ccc1Cl
InChIInChI=1S/C17H18Cl2N2O/c1-11-8-13(3-4-15(11)18)21-7-6-14(10-21)22-17-5-2-12(20)9-16(17)19/h2-5,8-9,14H,6-7,10,20H2,1H3
InChIKeyWIYSHDJLUVHRFX-UHFFFAOYSA-N
XLogP4.54
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyaniline
CID 142522055
3-chloro-4-[(3S)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyaniline
CID 142522162
3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyaniline
CID 142522061
3-chloro-4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]oxyaniline
CID 142522199
4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyaniline
CID 46942138
3-[4-(4-amino-2-chlorophenoxy)piperidin-1-yl]benzonitrile
CID 137455065
tert-butyl (2R)-2-[[3-chloro-4-[(3S)-1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyphenyl]carbamoyl]piperidine-1-carboxylate
CID 142522190
3-methyl-4-(1-methylpyrrolidin-3-yl)oxyaniline
CID 171834819
1-(4-chloro-3-methylphenyl)piperidin-4-amine;ethane;propane
CID 145194619
3-chloro-4-[2-(dimethylamino)ethoxy]aniline;3-chloro-4-[3-(dimethylamino)propoxy]aniline;3-chloro-4-(1-methylpiperidin-4-yl)oxyaniline
CID 160686085
1-(3-chloro-4-methoxyphenyl)pyrrolidin-3-amine
CID 60860962
3-[1-(4-bromophenyl)pyrrolidin-3-yl]oxyaniline
CID 84609574

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyaniline?
The IUPAC name of 3-chloro-4-[1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyaniline (CID 137455260) is 3-chloro-4-[1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyaniline.
What is the SMILES notation for 3-chloro-4-[1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyaniline?
The canonical SMILES for 3-chloro-4-[1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyaniline is Cc1cc(N2CCC(Oc3ccc(N)cc3Cl)C2)ccc1Cl.
What is the InChIKey of 3-chloro-4-[1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyaniline?
The InChIKey is WIYSHDJLUVHRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O/c1-11-8-13(3-4-15(11)18)21-7-6-14(10-21)22-17-5-2-12(20)9-16(17)19/h2-5,8-9,14H,6-7,10,20H2,1H3.
What are the key properties of 3-chloro-4-[1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyaniline?
3-chloro-4-[1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyaniline has a molecular weight of 337.25 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyaniline is sourced from PubChem (CID 137455260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).