3-chloro-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol

C13H18ClNO2 — CID 171863294

IUPAC3-chloro-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol
SMILESOC(CCl)C(O)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C13H18ClNO2/c14-9-12(16)13(17)10-3-5-11(6-4-10)15-7-1-2-8-15/h3-6,12-13,16-17H,1-2,7-9H2
InChIKeyLNJYXAQGXWRSCO-UHFFFAOYSA-N
MW255.75 g/mol
LogP1.92
Rot. Bonds4

About 3-chloro-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol

3-chloro-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol (PubChem CID 171863294) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 3-chloro-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol
PubChem CID171863294
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name3-chloro-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol
SMILESOC(CCl)C(O)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C13H18ClNO2/c14-9-12(16)13(17)10-3-5-11(6-4-10)15-7-1-2-8-15/h3-6,12-13,16-17H,1-2,7-9H2
InChIKeyLNJYXAQGXWRSCO-UHFFFAOYSA-N
XLogP1.92
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol
CID 170829272
(1R,2S)-1-phenyl-2-(4-piperidin-1-ylphenyl)ethane-1,2-diol
CID 102036092
2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propanenitrile
CID 171871500
2,3-dihydroxy-3-(4-piperidin-1-ylphenyl)propanenitrile
CID 171871508
(1S)-1-(4-piperidin-1-ylphenyl)ethanol
CID 10104408
tert-butyl N-[2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propyl]carbamate
CID 170833378
3-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]propane-1,2-diol
CID 170828993
(1R,2R)-3-chloro-1-phenylpropane-1,2-diol
CID 129404895
2-(methylamino)-1-(4-pyrrolidin-1-ylphenyl)ethanol
CID 21098586
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
1-(4-pentan-3-ylphenyl)pyrrolidine
CID 168513845
(2R)-2-amino-2-(4-pyrrolidin-1-ylphenyl)ethanol;hydrochloride
CID 171236557

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol?
The IUPAC name of 3-chloro-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol (CID 171863294) is 3-chloro-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol?
The canonical SMILES for 3-chloro-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol is OC(CCl)C(O)c1ccc(N2CCCC2)cc1.
What is the InChIKey of 3-chloro-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol?
The InChIKey is LNJYXAQGXWRSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c14-9-12(16)13(17)10-3-5-11(6-4-10)15-7-1-2-8-15/h3-6,12-13,16-17H,1-2,7-9H2.
What are the key properties of 3-chloro-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol?
3-chloro-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol has a molecular weight of 255.75 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol is sourced from PubChem (CID 171863294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).