2-(2-chloro-4-pyridinyl)-2,2-diethoxy-N-methylethanamine

C12H19ClN2O2 — CID 87152692

IUPAC2-(2-chloro-4-pyridinyl)-2,2-diethoxy-N-methylethanamine
SMILESCCOC(CNC)(OCC)c1ccnc(Cl)c1
InChIInChI=1S/C12H19ClN2O2/c1-4-16-12(9-14-3,17-5-2)10-6-7-15-11(13)8-10/h6-8,14H,4-5,9H2,1-3H3
InChIKeyDTQVRLBGECFRFK-UHFFFAOYSA-N
MW258.75 g/mol
LogP2.18
Rot. Bonds7

About 2-(2-chloro-4-pyridinyl)-2,2-diethoxy-N-methylethanamine

2-(2-chloro-4-pyridinyl)-2,2-diethoxy-N-methylethanamine (PubChem CID 87152692) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 2-(2-chloro-4-pyridinyl)-2,2-diethoxy-N-methylethanamine.

Molecular Properties

Compound Name2-(2-chloro-4-pyridinyl)-2,2-diethoxy-N-methylethanamine
PubChem CID87152692
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Name2-(2-chloro-4-pyridinyl)-2,2-diethoxy-N-methylethanamine
SMILESCCOC(CNC)(OCC)c1ccnc(Cl)c1
InChIInChI=1S/C12H19ClN2O2/c1-4-16-12(9-14-3,17-5-2)10-6-7-15-11(13)8-10/h6-8,14H,4-5,9H2,1-3H3
InChIKeyDTQVRLBGECFRFK-UHFFFAOYSA-N
XLogP2.18
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-pyridinyl)-2,2-diethoxy-N-methylethanamine?
The IUPAC name of 2-(2-chloro-4-pyridinyl)-2,2-diethoxy-N-methylethanamine (CID 87152692) is 2-(2-chloro-4-pyridinyl)-2,2-diethoxy-N-methylethanamine.
What is the SMILES notation for 2-(2-chloro-4-pyridinyl)-2,2-diethoxy-N-methylethanamine?
The canonical SMILES for 2-(2-chloro-4-pyridinyl)-2,2-diethoxy-N-methylethanamine is CCOC(CNC)(OCC)c1ccnc(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-pyridinyl)-2,2-diethoxy-N-methylethanamine?
The InChIKey is DTQVRLBGECFRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2/c1-4-16-12(9-14-3,17-5-2)10-6-7-15-11(13)8-10/h6-8,14H,4-5,9H2,1-3H3.
What are the key properties of 2-(2-chloro-4-pyridinyl)-2,2-diethoxy-N-methylethanamine?
2-(2-chloro-4-pyridinyl)-2,2-diethoxy-N-methylethanamine has a molecular weight of 258.75 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-pyridinyl)-2,2-diethoxy-N-methylethanamine is sourced from PubChem (CID 87152692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).