1-[(5-bromo-2-pyridinyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol

C13H20BrN3O — CID 104808936

IUPAC1-[(5-bromo-2-pyridinyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1Cc1ccc(Br)cn1
InChIInChI=1S/C13H20BrN3O/c1-16(2)8-12-5-13(18)9-17(12)7-11-4-3-10(14)6-15-11/h3-4,6,12-13,18H,5,7-9H2,1-2H3
InChIKeyIXKGCHBUKXLLQR-UHFFFAOYSA-N
MW314.23 g/mol
LogP1.34
Rot. Bonds4

About 1-[(5-bromo-2-pyridinyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol

1-[(5-bromo-2-pyridinyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol (PubChem CID 104808936) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 1-[(5-bromo-2-pyridinyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[(5-bromo-2-pyridinyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
PubChem CID104808936
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name1-[(5-bromo-2-pyridinyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1Cc1ccc(Br)cn1
InChIInChI=1S/C13H20BrN3O/c1-16(2)8-12-5-13(18)9-17(12)7-11-4-3-10(14)6-15-11/h3-4,6,12-13,18H,5,7-9H2,1-2H3
InChIKeyIXKGCHBUKXLLQR-UHFFFAOYSA-N
XLogP1.34
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol (CID 104808936) is 1-[(5-bromo-2-pyridinyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[(5-bromo-2-pyridinyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[(5-bromo-2-pyridinyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol is CN(C)CC1CC(O)CN1Cc1ccc(Br)cn1.
What is the InChIKey of 1-[(5-bromo-2-pyridinyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The InChIKey is IXKGCHBUKXLLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-16(2)8-12-5-13(18)9-17(12)7-11-4-3-10(14)6-15-11/h3-4,6,12-13,18H,5,7-9H2,1-2H3.
What are the key properties of 1-[(5-bromo-2-pyridinyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
1-[(5-bromo-2-pyridinyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol has a molecular weight of 314.23 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-pyridinyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 104808936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).