2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-iminoacetaldehyde

C15H13Cl2N3O2 — CID 126481518

IUPAC2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-iminoacetaldehyde
SMILES[H]/N=C(\C=O)c1cc(OC(C)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C15H13Cl2N3O2/c1-8(15-11(16)5-20-6-12(15)17)22-9-2-3-13(18)10(4-9)14(19)7-21/h2-8,19H,18H2,1H3/b19-14+
InChIKeyPAUWCPJKTIEGQK-XMHGGMMESA-N
MW338.19 g/mol
LogP3.68
Rot. Bonds5

About 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-iminoacetaldehyde

2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-iminoacetaldehyde (PubChem CID 126481518) has the molecular formula C15H13Cl2N3O2 and a molecular weight of 338.19 g/mol. Its IUPAC name is 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-iminoacetaldehyde.

Molecular Properties

Compound Name2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-iminoacetaldehyde
PubChem CID126481518
Molecular FormulaC15H13Cl2N3O2
Molecular Weight338.19 g/mol
Exact Mass337.04
IUPAC Name2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-iminoacetaldehyde
SMILES[H]/N=C(\C=O)c1cc(OC(C)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C15H13Cl2N3O2/c1-8(15-11(16)5-20-6-12(15)17)22-9-2-3-13(18)10(4-9)14(19)7-21/h2-8,19H,18H2,1H3/b19-14+
InChIKeyPAUWCPJKTIEGQK-XMHGGMMESA-N
XLogP3.68
TPSA89.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-iminoacetaldehyde?
The IUPAC name of 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-iminoacetaldehyde (CID 126481518) is 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-iminoacetaldehyde.
What is the SMILES notation for 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-iminoacetaldehyde?
The canonical SMILES for 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-iminoacetaldehyde is [H]/N=C(\C=O)c1cc(OC(C)c2c(Cl)cncc2Cl)ccc1N.
What is the InChIKey of 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-iminoacetaldehyde?
The InChIKey is PAUWCPJKTIEGQK-XMHGGMMESA-N. The full InChI is InChI=1S/C15H13Cl2N3O2/c1-8(15-11(16)5-20-6-12(15)17)22-9-2-3-13(18)10(4-9)14(19)7-21/h2-8,19H,18H2,1H3/b19-14+.
What are the key properties of 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-iminoacetaldehyde?
2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-iminoacetaldehyde has a molecular weight of 338.19 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-iminoacetaldehyde is sourced from PubChem (CID 126481518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).