1-(2-amino-4-chloro-5-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol

C13H19ClFN3O — CID 66078067

IUPAC1-(2-amino-4-chloro-5-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1c1cc(F)c(Cl)cc1N
InChIInChI=1S/C13H19ClFN3O/c1-17(2)6-8-3-9(19)7-18(8)13-5-11(15)10(14)4-12(13)16/h4-5,8-9,19H,3,6-7,16H2,1-2H3
InChIKeyYTLMRKNYYPSIRC-UHFFFAOYSA-N
MW287.77 g/mol
LogP1.56
Rot. Bonds3

About 1-(2-amino-4-chloro-5-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol

1-(2-amino-4-chloro-5-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol (PubChem CID 66078067) has the molecular formula C13H19ClFN3O and a molecular weight of 287.77 g/mol. Its IUPAC name is 1-(2-amino-4-chloro-5-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-(2-amino-4-chloro-5-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
PubChem CID66078067
Molecular FormulaC13H19ClFN3O
Molecular Weight287.77 g/mol
Exact Mass287.12
IUPAC Name1-(2-amino-4-chloro-5-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1c1cc(F)c(Cl)cc1N
InChIInChI=1S/C13H19ClFN3O/c1-17(2)6-8-3-9(19)7-18(8)13-5-11(15)10(14)4-12(13)16/h4-5,8-9,19H,3,6-7,16H2,1-2H3
InChIKeyYTLMRKNYYPSIRC-UHFFFAOYSA-N
XLogP1.56
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-chloro-5-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The IUPAC name of 1-(2-amino-4-chloro-5-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol (CID 66078067) is 1-(2-amino-4-chloro-5-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-(2-amino-4-chloro-5-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-(2-amino-4-chloro-5-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol is CN(C)CC1CC(O)CN1c1cc(F)c(Cl)cc1N.
What is the InChIKey of 1-(2-amino-4-chloro-5-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The InChIKey is YTLMRKNYYPSIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN3O/c1-17(2)6-8-3-9(19)7-18(8)13-5-11(15)10(14)4-12(13)16/h4-5,8-9,19H,3,6-7,16H2,1-2H3.
What are the key properties of 1-(2-amino-4-chloro-5-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
1-(2-amino-4-chloro-5-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol has a molecular weight of 287.77 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-chloro-5-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 66078067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).