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

C17H19ClN2O — CID 142522055

IUPAC3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyaniline
SMILESCc1ccc(N2CC[C@H](Oc3ccc(N)cc3Cl)C2)cc1
InChIInChI=1S/C17H19ClN2O/c1-12-2-5-14(6-3-12)20-9-8-15(11-20)21-17-7-4-13(19)10-16(17)18/h2-7,10,15H,8-9,11,19H2,1H3/t15-/m0/s1
InChIKeyUORGIZLVOMEQEQ-HNNXBMFYSA-N
MW302.81 g/mol
LogP3.89
Rot. Bonds3

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

3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyaniline (PubChem CID 142522055) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is 3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyaniline.

Molecular Properties

Compound Name3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyaniline
PubChem CID142522055
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyaniline
SMILESCc1ccc(N2CC[C@H](Oc3ccc(N)cc3Cl)C2)cc1
InChIInChI=1S/C17H19ClN2O/c1-12-2-5-14(6-3-12)20-9-8-15(11-20)21-17-7-4-13(19)10-16(17)18/h2-7,10,15H,8-9,11,19H2,1H3/t15-/m0/s1
InChIKeyUORGIZLVOMEQEQ-HNNXBMFYSA-N
XLogP3.89
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-[1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyaniline
CID 137455260
3-chloro-4-[(3S)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyaniline
CID 142522162
3-chloro-4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]oxyaniline
CID 142522199
3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyaniline
CID 142522061
(2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide
CID 137455285
3-[4-(4-amino-2-chlorophenoxy)piperidin-1-yl]benzonitrile
CID 137455065
4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyaniline
CID 46942138
3-methyl-4-(1-methylpyrrolidin-3-yl)oxyaniline
CID 171834819
3-chloro-4-[2-(dimethylamino)ethoxy]aniline;3-chloro-4-[3-(dimethylamino)propoxy]aniline;3-chloro-4-(1-methylpiperidin-4-yl)oxyaniline
CID 160686085
3-[1-(4-bromophenyl)pyrrolidin-3-yl]oxyaniline
CID 84609574
5-methyl-2-[(3S)-1-methylpyrrolidin-3-yl]oxyaniline
CID 170995493
4-(2-chloro-4-methylphenoxy)oxane
CID 58103858

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyaniline?
The IUPAC name of 3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyaniline (CID 142522055) is 3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyaniline.
What is the SMILES notation for 3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyaniline?
The canonical SMILES for 3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyaniline is Cc1ccc(N2CC[C@H](Oc3ccc(N)cc3Cl)C2)cc1.
What is the InChIKey of 3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyaniline?
The InChIKey is UORGIZLVOMEQEQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19ClN2O/c1-12-2-5-14(6-3-12)20-9-8-15(11-20)21-17-7-4-13(19)10-16(17)18/h2-7,10,15H,8-9,11,19H2,1H3/t15-/m0/s1.
What are the key properties of 3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyaniline?
3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyaniline has a molecular weight of 302.81 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyaniline is sourced from PubChem (CID 142522055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).