2-[(3-chloro-4-pyridinyl)methyl-cyclopropylamino]-1-(4-fluorophenyl)ethanol

C17H18ClFN2O — CID 111565163

IUPAC2-[(3-chloro-4-pyridinyl)methyl-cyclopropylamino]-1-(4-fluorophenyl)ethanol
SMILESOC(CN(Cc1ccncc1Cl)C1CC1)c1ccc(F)cc1
InChIInChI=1S/C17H18ClFN2O/c18-16-9-20-8-7-13(16)10-21(15-5-6-15)11-17(22)12-1-3-14(19)4-2-12/h1-4,7-9,15,17,22H,5-6,10-11H2
InChIKeyYXBGWUJRVRRWFR-UHFFFAOYSA-N
MW320.80 g/mol
LogP3.57
Rot. Bonds6

About 2-[(3-chloro-4-pyridinyl)methyl-cyclopropylamino]-1-(4-fluorophenyl)ethanol

2-[(3-chloro-4-pyridinyl)methyl-cyclopropylamino]-1-(4-fluorophenyl)ethanol (PubChem CID 111565163) has the molecular formula C17H18ClFN2O and a molecular weight of 320.80 g/mol. Its IUPAC name is 2-[(3-chloro-4-pyridinyl)methyl-cyclopropylamino]-1-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[(3-chloro-4-pyridinyl)methyl-cyclopropylamino]-1-(4-fluorophenyl)ethanol
PubChem CID111565163
Molecular FormulaC17H18ClFN2O
Molecular Weight320.80 g/mol
Exact Mass320.11
IUPAC Name2-[(3-chloro-4-pyridinyl)methyl-cyclopropylamino]-1-(4-fluorophenyl)ethanol
SMILESOC(CN(Cc1ccncc1Cl)C1CC1)c1ccc(F)cc1
InChIInChI=1S/C17H18ClFN2O/c18-16-9-20-8-7-13(16)10-21(15-5-6-15)11-17(22)12-1-3-14(19)4-2-12/h1-4,7-9,15,17,22H,5-6,10-11H2
InChIKeyYXBGWUJRVRRWFR-UHFFFAOYSA-N
XLogP3.57
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-Hydroxy-2-phenylethyl)pyridin-1-ium bromide
CID 13762804
(4-Chlorophenyl)(pyridin-2-yl)methanol
CID 97719
1-Phenyl-2-[(pyridin-4-ylmethyl)-amino]-ethanol
CID 2996949
(7R,9S)-7-(((3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl)methyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
CID 11188910
(4-Chlorophenyl)(pyridin-3-yl)methanol
CID 240724
1-(2-Chlorophenyl)-2-pyridin-4-ylethanol
CID 224943
2-[2-(3,4-Dichlorophenyl)ethyl-propylamino]-1-pyridin-3-ylethanol;hydrobromide
CID 11743621
(7R,9S)-7-((4-(2-chlorophenyl)piperidin-1-yl)methyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
CID 24894428
3-Pyridinemethanol, 2-chloro-alpha-phenyl-
CID 3061980
(2-Chloropyridin-3-yl)(2,4-difluorophenyl)methanol
CID 3061981
3-Pyridinemethanol, 6-chloro-alpha-(4-fluorophenyl)-
CID 3061983
2-[2-(4-Chlorophenyl)ethyl-propylamino]-1-pyridin-4-ylethanol;hydrobromide
CID 45263753

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-pyridinyl)methyl-cyclopropylamino]-1-(4-fluorophenyl)ethanol?
The IUPAC name of 2-[(3-chloro-4-pyridinyl)methyl-cyclopropylamino]-1-(4-fluorophenyl)ethanol (CID 111565163) is 2-[(3-chloro-4-pyridinyl)methyl-cyclopropylamino]-1-(4-fluorophenyl)ethanol.
What is the SMILES notation for 2-[(3-chloro-4-pyridinyl)methyl-cyclopropylamino]-1-(4-fluorophenyl)ethanol?
The canonical SMILES for 2-[(3-chloro-4-pyridinyl)methyl-cyclopropylamino]-1-(4-fluorophenyl)ethanol is OC(CN(Cc1ccncc1Cl)C1CC1)c1ccc(F)cc1.
What is the InChIKey of 2-[(3-chloro-4-pyridinyl)methyl-cyclopropylamino]-1-(4-fluorophenyl)ethanol?
The InChIKey is YXBGWUJRVRRWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O/c18-16-9-20-8-7-13(16)10-21(15-5-6-15)11-17(22)12-1-3-14(19)4-2-12/h1-4,7-9,15,17,22H,5-6,10-11H2.
What are the key properties of 2-[(3-chloro-4-pyridinyl)methyl-cyclopropylamino]-1-(4-fluorophenyl)ethanol?
2-[(3-chloro-4-pyridinyl)methyl-cyclopropylamino]-1-(4-fluorophenyl)ethanol has a molecular weight of 320.80 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-pyridinyl)methyl-cyclopropylamino]-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 111565163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).