2-bromo-N-[(6-chloro-3-pyridinyl)methyl]-4,5-diethoxyaniline

C16H18BrClN2O2 — CID 167824126

IUPAC2-bromo-N-[(6-chloro-3-pyridinyl)methyl]-4,5-diethoxyaniline
SMILESCCOc1cc(Br)c(NCc2ccc(Cl)nc2)cc1OCC
InChIInChI=1S/C16H18BrClN2O2/c1-3-21-14-7-12(17)13(8-15(14)22-4-2)19-9-11-5-6-16(18)20-10-11/h5-8,10,19H,3-4,9H2,1-2H3
InChIKeyVOXXDQLRPYCACU-UHFFFAOYSA-N
MW385.69 g/mol
LogP4.91
Rot. Bonds7

About 2-bromo-N-[(6-chloro-3-pyridinyl)methyl]-4,5-diethoxyaniline

2-bromo-N-[(6-chloro-3-pyridinyl)methyl]-4,5-diethoxyaniline (PubChem CID 167824126) has the molecular formula C16H18BrClN2O2 and a molecular weight of 385.69 g/mol. Its IUPAC name is 2-bromo-N-[(6-chloro-3-pyridinyl)methyl]-4,5-diethoxyaniline.

Molecular Properties

Compound Name2-bromo-N-[(6-chloro-3-pyridinyl)methyl]-4,5-diethoxyaniline
PubChem CID167824126
Molecular FormulaC16H18BrClN2O2
Molecular Weight385.69 g/mol
Exact Mass384.02
IUPAC Name2-bromo-N-[(6-chloro-3-pyridinyl)methyl]-4,5-diethoxyaniline
SMILESCCOc1cc(Br)c(NCc2ccc(Cl)nc2)cc1OCC
InChIInChI=1S/C16H18BrClN2O2/c1-3-21-14-7-12(17)13(8-15(14)22-4-2)19-9-11-5-6-16(18)20-10-11/h5-8,10,19H,3-4,9H2,1-2H3
InChIKeyVOXXDQLRPYCACU-UHFFFAOYSA-N
XLogP4.91
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.69
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

CID 68547362
CID 68547362
CID 87482359
CID 87482359
CID 90810059
CID 90810059
CID 66533216
CID 66533216
CID 66533625
CID 66533625
CID 66533647
CID 66533647
CID 66533696
CID 66533696
CID 66534833
CID 66534833
CID 66535324
CID 66535324
CID 66535405
CID 66535405
CID 66535409
CID 66535409
CID 83118961
CID 83118961

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(6-chloro-3-pyridinyl)methyl]-4,5-diethoxyaniline?
The IUPAC name of 2-bromo-N-[(6-chloro-3-pyridinyl)methyl]-4,5-diethoxyaniline (CID 167824126) is 2-bromo-N-[(6-chloro-3-pyridinyl)methyl]-4,5-diethoxyaniline.
What is the SMILES notation for 2-bromo-N-[(6-chloro-3-pyridinyl)methyl]-4,5-diethoxyaniline?
The canonical SMILES for 2-bromo-N-[(6-chloro-3-pyridinyl)methyl]-4,5-diethoxyaniline is CCOc1cc(Br)c(NCc2ccc(Cl)nc2)cc1OCC.
What is the InChIKey of 2-bromo-N-[(6-chloro-3-pyridinyl)methyl]-4,5-diethoxyaniline?
The InChIKey is VOXXDQLRPYCACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClN2O2/c1-3-21-14-7-12(17)13(8-15(14)22-4-2)19-9-11-5-6-16(18)20-10-11/h5-8,10,19H,3-4,9H2,1-2H3.
What are the key properties of 2-bromo-N-[(6-chloro-3-pyridinyl)methyl]-4,5-diethoxyaniline?
2-bromo-N-[(6-chloro-3-pyridinyl)methyl]-4,5-diethoxyaniline has a molecular weight of 385.69 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(6-chloro-3-pyridinyl)methyl]-4,5-diethoxyaniline is sourced from PubChem (CID 167824126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).