3-chloro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]aniline

C13H19ClN2O — CID 61102885

IUPAC3-chloro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]aniline
SMILESCN1CCCC1CCOc1ccc(N)cc1Cl
InChIInChI=1S/C13H19ClN2O/c1-16-7-2-3-11(16)6-8-17-13-5-4-10(15)9-12(13)14/h4-5,9,11H,2-3,6-8,15H2,1H3
InChIKeyCQEKVTBYAFWDGO-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.79
Rot. Bonds4

About 3-chloro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]aniline

3-chloro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]aniline (PubChem CID 61102885) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 3-chloro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]aniline.

Molecular Properties

Compound Name3-chloro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]aniline
PubChem CID61102885
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name3-chloro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]aniline
SMILESCN1CCCC1CCOc1ccc(N)cc1Cl
InChIInChI=1S/C13H19ClN2O/c1-16-7-2-3-11(16)6-8-17-13-5-4-10(15)9-12(13)14/h4-5,9,11H,2-3,6-8,15H2,1H3
InChIKeyCQEKVTBYAFWDGO-UHFFFAOYSA-N
XLogP2.79
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.79
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

4-bromo-3-[2-(1-methylpiperidin-2-yl)ethoxy]aniline
CID 107911011
3-chloro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzonitrile
CID 103603446
2-chloro-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]aniline
CID 104835031
2-[3-bromo-4-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]ethanamine
CID 107913194
4-[2-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-6-amine
CID 64588529
2-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-1-methylpiperidine
CID 107912332
3-amino-N-methyl-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzamide
CID 82999437
methyl 3-amino-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate
CID 61305476
2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1,3-benzothiazol-6-amine
CID 55173608
1-methyl-2-[2-(2-methylphenoxy)ethyl]pyrrolidine
CID 23339324
1-methyl-2-[2-[4-methyl-2-[[5-methyl-2-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]methyl]phenoxy]ethyl]piperidine
CID 20738685
5-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzenecarbothioamide
CID 114892254

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]aniline?
The IUPAC name of 3-chloro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]aniline (CID 61102885) is 3-chloro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]aniline.
What is the SMILES notation for 3-chloro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]aniline?
The canonical SMILES for 3-chloro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]aniline is CN1CCCC1CCOc1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]aniline?
The InChIKey is CQEKVTBYAFWDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-16-7-2-3-11(16)6-8-17-13-5-4-10(15)9-12(13)14/h4-5,9,11H,2-3,6-8,15H2,1H3.
What are the key properties of 3-chloro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]aniline?
3-chloro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]aniline has a molecular weight of 254.76 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]aniline is sourced from PubChem (CID 61102885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).