1-[1-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol

C14H20ClNO2 — CID 103942850

IUPAC1-[1-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol
SMILESCC(O)C1CCN(c2ccc([C@H](C)O)cc2Cl)C1
InChIInChI=1S/C14H20ClNO2/c1-9(17)11-3-4-14(13(15)7-11)16-6-5-12(8-16)10(2)18/h3-4,7,9-10,12,17-18H,5-6,8H2,1-2H3/t9-,10?,12?/m0/s1
InChIKeySTALCWNBLJPFRO-BMQDGWLCSA-N
MW269.77 g/mol
LogP2.60
Rot. Bonds3

About 1-[1-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol

1-[1-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol (PubChem CID 103942850) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 1-[1-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name1-[1-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol
PubChem CID103942850
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name1-[1-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol
SMILESCC(O)C1CCN(c2ccc([C@H](C)O)cc2Cl)C1
InChIInChI=1S/C14H20ClNO2/c1-9(17)11-3-4-14(13(15)7-11)16-6-5-12(8-16)10(2)18/h3-4,7,9-10,12,17-18H,5-6,8H2,1-2H3/t9-,10?,12?/m0/s1
InChIKeySTALCWNBLJPFRO-BMQDGWLCSA-N
XLogP2.60
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[1-[2-chloro-4-(1-hydroxyethyl)phenyl]piperidin-4-yl]ethanol
CID 106836525
1-[1-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]piperidin-4-yl]ethanol
CID 106836509
3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzaldehyde
CID 112626097
1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol
CID 103942845
(1R)-1-[3-chloro-4-(3-ethylpiperidin-1-yl)phenyl]ethanol
CID 63370938
3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 112625535
1-[1-[4-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol
CID 103942840
(1R)-1-[3-chloro-4-(4-methoxypiperidin-1-yl)phenyl]ethanol
CID 63370825
(1R)-1-[3-chloro-4-[3-(dimethylamino)piperidin-1-yl]phenyl]ethanol
CID 79026265
1-[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]ethanol
CID 62910229
1-[1-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperidin-4-yl]ethanol
CID 106836510
1-[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]ethanol
CID 62909724

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol?
The IUPAC name of 1-[1-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol (CID 103942850) is 1-[1-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 1-[1-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol?
The canonical SMILES for 1-[1-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol is CC(O)C1CCN(c2ccc([C@H](C)O)cc2Cl)C1.
What is the InChIKey of 1-[1-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol?
The InChIKey is STALCWNBLJPFRO-BMQDGWLCSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-9(17)11-3-4-14(13(15)7-11)16-6-5-12(8-16)10(2)18/h3-4,7,9-10,12,17-18H,5-6,8H2,1-2H3/t9-,10?,12?/m0/s1.
What are the key properties of 1-[1-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol?
1-[1-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol has a molecular weight of 269.77 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 103942850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).