[2-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone

C14H18ClNO3 — CID 112748279

IUPAC[2-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone
SMILESCOc1ccc(O)c(C(=O)N2CCCC2CCCl)c1
InChIInChI=1S/C14H18ClNO3/c1-19-11-4-5-13(17)12(9-11)14(18)16-8-2-3-10(16)6-7-15/h4-5,9-10,17H,2-3,6-8H2,1H3
InChIKeyLFZYOBGXXLQRFE-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.63
Rot. Bonds4

About [2-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone

[2-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone (PubChem CID 112748279) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is [2-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone
PubChem CID112748279
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name[2-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone
SMILESCOc1ccc(O)c(C(=O)N2CCCC2CCCl)c1
InChIInChI=1S/C14H18ClNO3/c1-19-11-4-5-13(17)12(9-11)14(18)16-8-2-3-10(16)6-7-15/h4-5,9-10,17H,2-3,6-8H2,1H3
InChIKeyLFZYOBGXXLQRFE-UHFFFAOYSA-N
XLogP2.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone
CID 80678328
[2-(2-chloroethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 55188177
[2-(3-chloropropyl)pyrrolidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 115299551
[2-(3-aminopropyl)pyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 63765380
(2-amino-5-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55138072
(2-bromo-5-methoxyphenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639253
(2,5-dihydroxyphenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 107722906
[2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone
CID 80659061
[2-(2-chloroethyl)piperidin-1-yl]-(4-methoxythiophen-2-yl)methanone
CID 81129656
[2-(chloromethyl)piperidin-1-yl]-(2,5-dihydroxyphenyl)methanone
CID 107725782
(2,5-dihydroxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107722473
(2,5-dihydroxyphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107722292

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone?
The IUPAC name of [2-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone (CID 112748279) is [2-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone.
What is the SMILES notation for [2-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone?
The canonical SMILES for [2-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone is COc1ccc(O)c(C(=O)N2CCCC2CCCl)c1.
What is the InChIKey of [2-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone?
The InChIKey is LFZYOBGXXLQRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-19-11-4-5-13(17)12(9-11)14(18)16-8-2-3-10(16)6-7-15/h4-5,9-10,17H,2-3,6-8H2,1H3.
What are the key properties of [2-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone?
[2-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone has a molecular weight of 283.75 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone is sourced from PubChem (CID 112748279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).