3-chloro-2-[2-(dimethylamino)ethyl-propylamino]pyridine-4-carboxylic acid

C13H20ClN3O2 — CID 107062432

IUPAC3-chloro-2-[2-(dimethylamino)ethyl-propylamino]pyridine-4-carboxylic acid
SMILESCCCN(CCN(C)C)c1nccc(C(=O)O)c1Cl
InChIInChI=1S/C13H20ClN3O2/c1-4-7-17(9-8-16(2)3)12-11(14)10(13(18)19)5-6-15-12/h5-6H,4,7-9H2,1-3H3,(H,18,19)
InChIKeyMXCXVFIXASSBKH-UHFFFAOYSA-N
MW285.77 g/mol
LogP2.21
Rot. Bonds7

About 3-chloro-2-[2-(dimethylamino)ethyl-propylamino]pyridine-4-carboxylic acid

3-chloro-2-[2-(dimethylamino)ethyl-propylamino]pyridine-4-carboxylic acid (PubChem CID 107062432) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.77 g/mol. Its IUPAC name is 3-chloro-2-[2-(dimethylamino)ethyl-propylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-chloro-2-[2-(dimethylamino)ethyl-propylamino]pyridine-4-carboxylic acid
PubChem CID107062432
Molecular FormulaC13H20ClN3O2
Molecular Weight285.77 g/mol
Exact Mass285.12
IUPAC Name3-chloro-2-[2-(dimethylamino)ethyl-propylamino]pyridine-4-carboxylic acid
SMILESCCCN(CCN(C)C)c1nccc(C(=O)O)c1Cl
InChIInChI=1S/C13H20ClN3O2/c1-4-7-17(9-8-16(2)3)12-11(14)10(13(18)19)5-6-15-12/h5-6H,4,7-9H2,1-3H3,(H,18,19)
InChIKeyMXCXVFIXASSBKH-UHFFFAOYSA-N
XLogP2.21
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[2-(dimethylamino)ethyl-propylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-chloro-2-[2-(dimethylamino)ethyl-propylamino]pyridine-4-carboxylic acid (CID 107062432) is 3-chloro-2-[2-(dimethylamino)ethyl-propylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-chloro-2-[2-(dimethylamino)ethyl-propylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-chloro-2-[2-(dimethylamino)ethyl-propylamino]pyridine-4-carboxylic acid is CCCN(CCN(C)C)c1nccc(C(=O)O)c1Cl.
What is the InChIKey of 3-chloro-2-[2-(dimethylamino)ethyl-propylamino]pyridine-4-carboxylic acid?
The InChIKey is MXCXVFIXASSBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2/c1-4-7-17(9-8-16(2)3)12-11(14)10(13(18)19)5-6-15-12/h5-6H,4,7-9H2,1-3H3,(H,18,19).
What are the key properties of 3-chloro-2-[2-(dimethylamino)ethyl-propylamino]pyridine-4-carboxylic acid?
3-chloro-2-[2-(dimethylamino)ethyl-propylamino]pyridine-4-carboxylic acid has a molecular weight of 285.77 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[2-(dimethylamino)ethyl-propylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 107062432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).