2-[2-chloro-6-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone

C16H23ClN2O2 — CID 115953102

IUPAC2-[2-chloro-6-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCCCNCc1cccc(Cl)c1OCC(=O)N1CCCC1
InChIInChI=1S/C16H23ClN2O2/c1-2-8-18-11-13-6-5-7-14(17)16(13)21-12-15(20)19-9-3-4-10-19/h5-7,18H,2-4,8-12H2,1H3
InChIKeyLFUJBHZOWKQDIA-UHFFFAOYSA-N
MW310.82 g/mol
LogP2.84
Rot. Bonds7

About 2-[2-chloro-6-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone

2-[2-chloro-6-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 115953102) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is 2-[2-chloro-6-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-chloro-6-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID115953102
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name2-[2-chloro-6-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCCCNCc1cccc(Cl)c1OCC(=O)N1CCCC1
InChIInChI=1S/C16H23ClN2O2/c1-2-8-18-11-13-6-5-7-14(17)16(13)21-12-15(20)19-9-3-4-10-19/h5-7,18H,2-4,8-12H2,1H3
InChIKeyLFUJBHZOWKQDIA-UHFFFAOYSA-N
XLogP2.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-chloro-6-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,6-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 78765489
propan-2-yl 2-[2-chloro-6-(propylaminomethyl)phenoxy]acetate
CID 115953158
2-[2-(ethylaminomethyl)-6-fluorophenoxy]-1-piperidin-1-ylethanone
CID 115953353
methyl 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanoate
CID 115953074
2-[4-fluoro-2-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 107695945
2-[3-chloro-2-(ethylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 114319012
1-morpholin-4-yl-2-[2-(propylaminomethyl)phenoxy]ethanone
CID 43277297
2-[2-chloro-6-(hydroxymethyl)phenoxy]-1-morpholin-4-ylethanone
CID 112612580
2-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 61390455
2-[2-chloro-6-(ethylaminomethyl)phenoxy]-N-cyclopentylacetamide
CID 115952913
N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]propan-1-amine
CID 112609473
2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]-N-ethylacetamide
CID 115954882

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-chloro-6-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone (CID 115953102) is 2-[2-chloro-6-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-chloro-6-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-chloro-6-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone is CCCNCc1cccc(Cl)c1OCC(=O)N1CCCC1.
What is the InChIKey of 2-[2-chloro-6-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is LFUJBHZOWKQDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-2-8-18-11-13-6-5-7-14(17)16(13)21-12-15(20)19-9-3-4-10-19/h5-7,18H,2-4,8-12H2,1H3.
What are the key properties of 2-[2-chloro-6-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone?
2-[2-chloro-6-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 310.82 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 115953102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).