3-bromo-4-morpholin-4-ylaniline

C10H13BrN2O — CID 675072

IUPAC3-bromo-4-morpholin-4-ylaniline
SMILESNc1ccc(N2CCOCC2)c(Br)c1
InChIInChI=1S/C10H13BrN2O/c11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13/h1-2,7H,3-6,12H2
InChIKeyIWWZCFFYGZRVHR-UHFFFAOYSA-N
MW257.13 g/mol
LogP1.87
Rot. Bonds1

About 3-bromo-4-morpholin-4-ylaniline

3-bromo-4-morpholin-4-ylaniline (PubChem CID 675072) has the molecular formula C10H13BrN2O and a molecular weight of 257.13 g/mol. Its IUPAC name is 3-bromo-4-morpholin-4-ylaniline.

Molecular Properties

Compound Name3-bromo-4-morpholin-4-ylaniline
PubChem CID675072
Molecular FormulaC10H13BrN2O
Molecular Weight257.13 g/mol
Exact Mass256.02
IUPAC Name3-bromo-4-morpholin-4-ylaniline
SMILESNc1ccc(N2CCOCC2)c(Br)c1
InChIInChI=1S/C10H13BrN2O/c11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13/h1-2,7H,3-6,12H2
InChIKeyIWWZCFFYGZRVHR-UHFFFAOYSA-N
XLogP1.87
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-morpholin-4-ylaniline?
The IUPAC name of 3-bromo-4-morpholin-4-ylaniline (CID 675072) is 3-bromo-4-morpholin-4-ylaniline.
What is the SMILES notation for 3-bromo-4-morpholin-4-ylaniline?
The canonical SMILES for 3-bromo-4-morpholin-4-ylaniline is Nc1ccc(N2CCOCC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-morpholin-4-ylaniline?
The InChIKey is IWWZCFFYGZRVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O/c11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13/h1-2,7H,3-6,12H2.
What are the key properties of 3-bromo-4-morpholin-4-ylaniline?
3-bromo-4-morpholin-4-ylaniline has a molecular weight of 257.13 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-morpholin-4-ylaniline is sourced from PubChem (CID 675072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).