[5-bromo-2-[2-(dimethylamino)ethyl-propylamino]-3-pyridinyl]methanol

C13H22BrN3O — CID 62001126

IUPAC[5-bromo-2-[2-(dimethylamino)ethyl-propylamino]-3-pyridinyl]methanol
SMILESCCCN(CCN(C)C)c1ncc(Br)cc1CO
InChIInChI=1S/C13H22BrN3O/c1-4-5-17(7-6-16(2)3)13-11(10-18)8-12(14)9-15-13/h8-9,18H,4-7,10H2,1-3H3
InChIKeyDZLJJPQTAPEXTK-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.11
Rot. Bonds7

About [5-bromo-2-[2-(dimethylamino)ethyl-propylamino]-3-pyridinyl]methanol

[5-bromo-2-[2-(dimethylamino)ethyl-propylamino]-3-pyridinyl]methanol (PubChem CID 62001126) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is [5-bromo-2-[2-(dimethylamino)ethyl-propylamino]-3-pyridinyl]methanol.

Molecular Properties

Compound Name[5-bromo-2-[2-(dimethylamino)ethyl-propylamino]-3-pyridinyl]methanol
PubChem CID62001126
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC Name[5-bromo-2-[2-(dimethylamino)ethyl-propylamino]-3-pyridinyl]methanol
SMILESCCCN(CCN(C)C)c1ncc(Br)cc1CO
InChIInChI=1S/C13H22BrN3O/c1-4-5-17(7-6-16(2)3)13-11(10-18)8-12(14)9-15-13/h8-9,18H,4-7,10H2,1-3H3
InChIKeyDZLJJPQTAPEXTK-UHFFFAOYSA-N
XLogP2.11
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-[2-(dimethylamino)ethyl-propylamino]-3-pyridinyl]methanol?
The IUPAC name of [5-bromo-2-[2-(dimethylamino)ethyl-propylamino]-3-pyridinyl]methanol (CID 62001126) is [5-bromo-2-[2-(dimethylamino)ethyl-propylamino]-3-pyridinyl]methanol.
What is the SMILES notation for [5-bromo-2-[2-(dimethylamino)ethyl-propylamino]-3-pyridinyl]methanol?
The canonical SMILES for [5-bromo-2-[2-(dimethylamino)ethyl-propylamino]-3-pyridinyl]methanol is CCCN(CCN(C)C)c1ncc(Br)cc1CO.
What is the InChIKey of [5-bromo-2-[2-(dimethylamino)ethyl-propylamino]-3-pyridinyl]methanol?
The InChIKey is DZLJJPQTAPEXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-4-5-17(7-6-16(2)3)13-11(10-18)8-12(14)9-15-13/h8-9,18H,4-7,10H2,1-3H3.
What are the key properties of [5-bromo-2-[2-(dimethylamino)ethyl-propylamino]-3-pyridinyl]methanol?
[5-bromo-2-[2-(dimethylamino)ethyl-propylamino]-3-pyridinyl]methanol has a molecular weight of 316.24 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-[2-(dimethylamino)ethyl-propylamino]-3-pyridinyl]methanol is sourced from PubChem (CID 62001126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).