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

C14H22FN3O — CID 112646208

IUPAC1-[(3-amino-5-fluorophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1Cc1cc(N)cc(F)c1
InChIInChI=1S/C14H22FN3O/c1-17(2)8-13-6-14(19)9-18(13)7-10-3-11(15)5-12(16)4-10/h3-5,13-14,19H,6-9,16H2,1-2H3
InChIKeySEYZSJJEBLIFDE-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.90
Rot. Bonds4

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

1-[(3-amino-5-fluorophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol (PubChem CID 112646208) has the molecular formula C14H22FN3O and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-[(3-amino-5-fluorophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[(3-amino-5-fluorophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
PubChem CID112646208
Molecular FormulaC14H22FN3O
Molecular Weight267.35 g/mol
Exact Mass267.17
IUPAC Name1-[(3-amino-5-fluorophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1Cc1cc(N)cc(F)c1
InChIInChI=1S/C14H22FN3O/c1-17(2)8-13-6-14(19)9-18(13)7-10-3-11(15)5-12(16)4-10/h3-5,13-14,19H,6-9,16H2,1-2H3
InChIKeySEYZSJJEBLIFDE-UHFFFAOYSA-N
XLogP0.90
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.90
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-[(3-amino-5-fluorophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[(3-amino-5-fluorophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol (CID 112646208) is 1-[(3-amino-5-fluorophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[(3-amino-5-fluorophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[(3-amino-5-fluorophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol is CN(C)CC1CC(O)CN1Cc1cc(N)cc(F)c1.
What is the InChIKey of 1-[(3-amino-5-fluorophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The InChIKey is SEYZSJJEBLIFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O/c1-17(2)8-13-6-14(19)9-18(13)7-10-3-11(15)5-12(16)4-10/h3-5,13-14,19H,6-9,16H2,1-2H3.
What are the key properties of 1-[(3-amino-5-fluorophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
1-[(3-amino-5-fluorophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol has a molecular weight of 267.35 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-5-fluorophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 112646208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).