[3-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone

C14H18ClNO3 — CID 114801108

IUPAC[3-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(CCCl)C2)c(O)c1
InChIInChI=1S/C14H18ClNO3/c1-19-11-2-3-12(13(17)8-11)14(18)16-7-5-10(9-16)4-6-15/h2-3,8,10,17H,4-7,9H2,1H3
InChIKeyXKWXDOBIRHGZFY-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.49
Rot. Bonds4

About [3-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone

[3-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone (PubChem CID 114801108) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is [3-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone
PubChem CID114801108
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name[3-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(CCCl)C2)c(O)c1
InChIInChI=1S/C14H18ClNO3/c1-19-11-2-3-12(13(17)8-11)14(18)16-7-5-10(9-16)4-6-15/h2-3,8,10,17H,4-7,9H2,1H3
InChIKeyXKWXDOBIRHGZFY-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
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

[3-(aminomethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone
CID 62063385
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone
CID 115869602
(2-hydroxy-4-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61205284
(2-hydroxy-4-methoxyphenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 112697858
(2-hydroxy-4-methoxyphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79117583
[3-(2-chloroethyl)pyrrolidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 114801111
(2-hydroxy-4-methoxyphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103711808
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 62063554
(2-amino-4-methoxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 115413350
[3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 114801254
[3-(2-chloroethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone
CID 114018695
[3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 113265524

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone?
The IUPAC name of [3-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone (CID 114801108) is [3-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone.
What is the SMILES notation for [3-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone?
The canonical SMILES for [3-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCC(CCCl)C2)c(O)c1.
What is the InChIKey of [3-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone?
The InChIKey is XKWXDOBIRHGZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-19-11-2-3-12(13(17)8-11)14(18)16-7-5-10(9-16)4-6-15/h2-3,8,10,17H,4-7,9H2,1H3.
What are the key properties of [3-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone?
[3-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone has a molecular weight of 283.75 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone is sourced from PubChem (CID 114801108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).