4-bromo-N-(1-ethoxypropyl)-2-methanimidoylaniline

C12H17BrN2O — CID 177232352

IUPAC4-bromo-N-(1-ethoxypropyl)-2-methanimidoylaniline
SMILES[H]/N=C/c1cc(Br)ccc1NC(CC)OCC
InChIInChI=1S/C12H17BrN2O/c1-3-12(16-4-2)15-11-6-5-10(13)7-9(11)8-14/h5-8,12,14-15H,3-4H2,1-2H3/b14-8+
InChIKeyWFPHWVYCQZJNCN-RIYZIHGNSA-N
MW285.19 g/mol
LogP3.63
Rot. Bonds6

About 4-bromo-N-(1-ethoxypropyl)-2-methanimidoylaniline

4-bromo-N-(1-ethoxypropyl)-2-methanimidoylaniline (PubChem CID 177232352) has the molecular formula C12H17BrN2O and a molecular weight of 285.19 g/mol. Its IUPAC name is 4-bromo-N-(1-ethoxypropyl)-2-methanimidoylaniline.

Molecular Properties

Compound Name4-bromo-N-(1-ethoxypropyl)-2-methanimidoylaniline
PubChem CID177232352
Molecular FormulaC12H17BrN2O
Molecular Weight285.19 g/mol
Exact Mass284.05
IUPAC Name4-bromo-N-(1-ethoxypropyl)-2-methanimidoylaniline
SMILES[H]/N=C/c1cc(Br)ccc1NC(CC)OCC
InChIInChI=1S/C12H17BrN2O/c1-3-12(16-4-2)15-11-6-5-10(13)7-9(11)8-14/h5-8,12,14-15H,3-4H2,1-2H3/b14-8+
InChIKeyWFPHWVYCQZJNCN-RIYZIHGNSA-N
XLogP3.63
TPSA45.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-ethoxypropyl)-2-methanimidoylaniline?
The IUPAC name of 4-bromo-N-(1-ethoxypropyl)-2-methanimidoylaniline (CID 177232352) is 4-bromo-N-(1-ethoxypropyl)-2-methanimidoylaniline.
What is the SMILES notation for 4-bromo-N-(1-ethoxypropyl)-2-methanimidoylaniline?
The canonical SMILES for 4-bromo-N-(1-ethoxypropyl)-2-methanimidoylaniline is [H]/N=C/c1cc(Br)ccc1NC(CC)OCC.
What is the InChIKey of 4-bromo-N-(1-ethoxypropyl)-2-methanimidoylaniline?
The InChIKey is WFPHWVYCQZJNCN-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H17BrN2O/c1-3-12(16-4-2)15-11-6-5-10(13)7-9(11)8-14/h5-8,12,14-15H,3-4H2,1-2H3/b14-8+.
What are the key properties of 4-bromo-N-(1-ethoxypropyl)-2-methanimidoylaniline?
4-bromo-N-(1-ethoxypropyl)-2-methanimidoylaniline has a molecular weight of 285.19 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-ethoxypropyl)-2-methanimidoylaniline is sourced from PubChem (CID 177232352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).