3-bromo-5-[(4-propan-2-ylmorpholin-2-yl)methoxy]aniline

C14H21BrN2O2 — CID 103588191

IUPAC3-bromo-5-[(4-propan-2-ylmorpholin-2-yl)methoxy]aniline
SMILESCC(C)N1CCOC(COc2cc(N)cc(Br)c2)C1
InChIInChI=1S/C14H21BrN2O2/c1-10(2)17-3-4-18-14(8-17)9-19-13-6-11(15)5-12(16)7-13/h5-7,10,14H,3-4,8-9,16H2,1-2H3
InChIKeyQZRNBACEAZEULN-UHFFFAOYSA-N
MW329.24 g/mol
LogP2.52
Rot. Bonds4

About 3-bromo-5-[(4-propan-2-ylmorpholin-2-yl)methoxy]aniline

3-bromo-5-[(4-propan-2-ylmorpholin-2-yl)methoxy]aniline (PubChem CID 103588191) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 3-bromo-5-[(4-propan-2-ylmorpholin-2-yl)methoxy]aniline.

Molecular Properties

Compound Name3-bromo-5-[(4-propan-2-ylmorpholin-2-yl)methoxy]aniline
PubChem CID103588191
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name3-bromo-5-[(4-propan-2-ylmorpholin-2-yl)methoxy]aniline
SMILESCC(C)N1CCOC(COc2cc(N)cc(Br)c2)C1
InChIInChI=1S/C14H21BrN2O2/c1-10(2)17-3-4-18-14(8-17)9-19-13-6-11(15)5-12(16)7-13/h5-7,10,14H,3-4,8-9,16H2,1-2H3
InChIKeyQZRNBACEAZEULN-UHFFFAOYSA-N
XLogP2.52
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(4-propan-2-ylmorpholin-2-yl)methoxy]aniline?
The IUPAC name of 3-bromo-5-[(4-propan-2-ylmorpholin-2-yl)methoxy]aniline (CID 103588191) is 3-bromo-5-[(4-propan-2-ylmorpholin-2-yl)methoxy]aniline.
What is the SMILES notation for 3-bromo-5-[(4-propan-2-ylmorpholin-2-yl)methoxy]aniline?
The canonical SMILES for 3-bromo-5-[(4-propan-2-ylmorpholin-2-yl)methoxy]aniline is CC(C)N1CCOC(COc2cc(N)cc(Br)c2)C1.
What is the InChIKey of 3-bromo-5-[(4-propan-2-ylmorpholin-2-yl)methoxy]aniline?
The InChIKey is QZRNBACEAZEULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-10(2)17-3-4-18-14(8-17)9-19-13-6-11(15)5-12(16)7-13/h5-7,10,14H,3-4,8-9,16H2,1-2H3.
What are the key properties of 3-bromo-5-[(4-propan-2-ylmorpholin-2-yl)methoxy]aniline?
3-bromo-5-[(4-propan-2-ylmorpholin-2-yl)methoxy]aniline has a molecular weight of 329.24 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(4-propan-2-ylmorpholin-2-yl)methoxy]aniline is sourced from PubChem (CID 103588191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).