1-(2-chloro-6-pyrrolidin-1-ylphenyl)-2-(methylamino)ethanol

C13H19ClN2O — CID 117108221

IUPAC1-(2-chloro-6-pyrrolidin-1-ylphenyl)-2-(methylamino)ethanol
SMILESCNCC(O)c1c(Cl)cccc1N1CCCC1
InChIInChI=1S/C13H19ClN2O/c1-15-9-12(17)13-10(14)5-4-6-11(13)16-7-2-3-8-16/h4-6,12,15,17H,2-3,7-9H2,1H3
InChIKeySGIKDRVJXBFWSZ-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.19
Rot. Bonds4

About 1-(2-chloro-6-pyrrolidin-1-ylphenyl)-2-(methylamino)ethanol

1-(2-chloro-6-pyrrolidin-1-ylphenyl)-2-(methylamino)ethanol (PubChem CID 117108221) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 1-(2-chloro-6-pyrrolidin-1-ylphenyl)-2-(methylamino)ethanol.

Molecular Properties

Compound Name1-(2-chloro-6-pyrrolidin-1-ylphenyl)-2-(methylamino)ethanol
PubChem CID117108221
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name1-(2-chloro-6-pyrrolidin-1-ylphenyl)-2-(methylamino)ethanol
SMILESCNCC(O)c1c(Cl)cccc1N1CCCC1
InChIInChI=1S/C13H19ClN2O/c1-15-9-12(17)13-10(14)5-4-6-11(13)16-7-2-3-8-16/h4-6,12,15,17H,2-3,7-9H2,1H3
InChIKeySGIKDRVJXBFWSZ-UHFFFAOYSA-N
XLogP2.19
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-pyrrolidin-1-ylphenyl)-2-(methylamino)ethanol?
The IUPAC name of 1-(2-chloro-6-pyrrolidin-1-ylphenyl)-2-(methylamino)ethanol (CID 117108221) is 1-(2-chloro-6-pyrrolidin-1-ylphenyl)-2-(methylamino)ethanol.
What is the SMILES notation for 1-(2-chloro-6-pyrrolidin-1-ylphenyl)-2-(methylamino)ethanol?
The canonical SMILES for 1-(2-chloro-6-pyrrolidin-1-ylphenyl)-2-(methylamino)ethanol is CNCC(O)c1c(Cl)cccc1N1CCCC1.
What is the InChIKey of 1-(2-chloro-6-pyrrolidin-1-ylphenyl)-2-(methylamino)ethanol?
The InChIKey is SGIKDRVJXBFWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-15-9-12(17)13-10(14)5-4-6-11(13)16-7-2-3-8-16/h4-6,12,15,17H,2-3,7-9H2,1H3.
What are the key properties of 1-(2-chloro-6-pyrrolidin-1-ylphenyl)-2-(methylamino)ethanol?
1-(2-chloro-6-pyrrolidin-1-ylphenyl)-2-(methylamino)ethanol has a molecular weight of 254.76 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-pyrrolidin-1-ylphenyl)-2-(methylamino)ethanol is sourced from PubChem (CID 117108221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).