5-[[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]methyl]pyrrolidin-2-one

C13H17ClN2O2 — CID 114281552

IUPAC5-[[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]methyl]pyrrolidin-2-one
SMILESC[C@@H](N)c1ccc(OCC2CCC(=O)N2)c(Cl)c1
InChIInChI=1S/C13H17ClN2O2/c1-8(15)9-2-4-12(11(14)6-9)18-7-10-3-5-13(17)16-10/h2,4,6,8,10H,3,5,7,15H2,1H3,(H,16,17)/t8-,10?/m1/s1
InChIKeyOTQNDXSOZIYJKZ-HNHGDDPOSA-N
MW268.74 g/mol
LogP2.02
Rot. Bonds4

About 5-[[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]methyl]pyrrolidin-2-one

5-[[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]methyl]pyrrolidin-2-one (PubChem CID 114281552) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 5-[[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]methyl]pyrrolidin-2-one
PubChem CID114281552
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name5-[[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]methyl]pyrrolidin-2-one
SMILESC[C@@H](N)c1ccc(OCC2CCC(=O)N2)c(Cl)c1
InChIInChI=1S/C13H17ClN2O2/c1-8(15)9-2-4-12(11(14)6-9)18-7-10-3-5-13(17)16-10/h2,4,6,8,10H,3,5,7,15H2,1H3,(H,16,17)/t8-,10?/m1/s1
InChIKeyOTQNDXSOZIYJKZ-HNHGDDPOSA-N
XLogP2.02
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyrrolidin-2-one
CID 114281537
1-[3-chloro-4-(cyclopropylmethoxymethoxy)phenyl]ethanamine
CID 106929435
(1R)-1-(3-chloro-4-ethoxyphenyl)ethanamine
CID 51396913
5-[(4-amino-2-methylphenoxy)methyl]pyrrolidin-2-one
CID 107530708
(1S)-1-[3-chloro-4-(4-methoxybutoxy)phenyl]ethanamine
CID 113436828
(5R)-5-[2-(3-chloro-4-ethoxyphenyl)-2-(5-chloro-6-methoxy-2-pyridinyl)ethyl]pyrrolidin-2-one
CID 67398531
1-[3-chloro-4-(2-propan-2-yloxyethoxy)phenyl]ethanamine
CID 62912402
(1S)-1-(3-chloro-4-cyclopentyloxyphenyl)ethanamine
CID 78937707
1-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]ethanamine
CID 112693380
1-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-2,3-dimethylbutan-2-ol
CID 104930483
5-amino-2-[(5-oxopyrrolidin-2-yl)methoxy]benzonitrile
CID 114281510
1-(3-chloro-4-hexoxyphenyl)ethanamine
CID 55130353

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]methyl]pyrrolidin-2-one (CID 114281552) is 5-[[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]methyl]pyrrolidin-2-one is C[C@@H](N)c1ccc(OCC2CCC(=O)N2)c(Cl)c1.
What is the InChIKey of 5-[[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]methyl]pyrrolidin-2-one?
The InChIKey is OTQNDXSOZIYJKZ-HNHGDDPOSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-8(15)9-2-4-12(11(14)6-9)18-7-10-3-5-13(17)16-10/h2,4,6,8,10H,3,5,7,15H2,1H3,(H,16,17)/t8-,10?/m1/s1.
What are the key properties of 5-[[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]methyl]pyrrolidin-2-one?
5-[[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]methyl]pyrrolidin-2-one has a molecular weight of 268.74 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]methyl]pyrrolidin-2-one is sourced from PubChem (CID 114281552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).