4-bromo-2-[1-[(3-morpholin-4-ylthiolan-3-yl)methylamino]ethyl]phenol

C17H25BrN2O2S — CID 75454265

IUPAC4-bromo-2-[1-[(3-morpholin-4-ylthiolan-3-yl)methylamino]ethyl]phenol
SMILESCC(NCC1(N2CCOCC2)CCSC1)c1cc(Br)ccc1O
InChIInChI=1S/C17H25BrN2O2S/c1-13(15-10-14(18)2-3-16(15)21)19-11-17(4-9-23-12-17)20-5-7-22-8-6-20/h2-3,10,13,19,21H,4-9,11-12H2,1H3
InChIKeyXDWLCSSIQPQFCB-UHFFFAOYSA-N
MW401.37 g/mol
LogP3.01
Rot. Bonds5

About 4-bromo-2-[1-[(3-morpholin-4-ylthiolan-3-yl)methylamino]ethyl]phenol

4-bromo-2-[1-[(3-morpholin-4-ylthiolan-3-yl)methylamino]ethyl]phenol (PubChem CID 75454265) has the molecular formula C17H25BrN2O2S and a molecular weight of 401.37 g/mol. Its IUPAC name is 4-bromo-2-[1-[(3-morpholin-4-ylthiolan-3-yl)methylamino]ethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-[(3-morpholin-4-ylthiolan-3-yl)methylamino]ethyl]phenol
PubChem CID75454265
Molecular FormulaC17H25BrN2O2S
Molecular Weight401.37 g/mol
Exact Mass400.08
IUPAC Name4-bromo-2-[1-[(3-morpholin-4-ylthiolan-3-yl)methylamino]ethyl]phenol
SMILESCC(NCC1(N2CCOCC2)CCSC1)c1cc(Br)ccc1O
InChIInChI=1S/C17H25BrN2O2S/c1-13(15-10-14(18)2-3-16(15)21)19-11-17(4-9-23-12-17)20-5-7-22-8-6-20/h2-3,10,13,19,21H,4-9,11-12H2,1H3
InChIKeyXDWLCSSIQPQFCB-UHFFFAOYSA-N
XLogP3.01
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 4-bromo-2-[1-[(3-morpholin-4-ylthiolan-3-yl)methylamino]ethyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-[(3-morpholin-4-ylthiolan-3-yl)methylamino]ethyl]phenol?
The IUPAC name of 4-bromo-2-[1-[(3-morpholin-4-ylthiolan-3-yl)methylamino]ethyl]phenol (CID 75454265) is 4-bromo-2-[1-[(3-morpholin-4-ylthiolan-3-yl)methylamino]ethyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-[(3-morpholin-4-ylthiolan-3-yl)methylamino]ethyl]phenol?
The canonical SMILES for 4-bromo-2-[1-[(3-morpholin-4-ylthiolan-3-yl)methylamino]ethyl]phenol is CC(NCC1(N2CCOCC2)CCSC1)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-[(3-morpholin-4-ylthiolan-3-yl)methylamino]ethyl]phenol?
The InChIKey is XDWLCSSIQPQFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O2S/c1-13(15-10-14(18)2-3-16(15)21)19-11-17(4-9-23-12-17)20-5-7-22-8-6-20/h2-3,10,13,19,21H,4-9,11-12H2,1H3.
What are the key properties of 4-bromo-2-[1-[(3-morpholin-4-ylthiolan-3-yl)methylamino]ethyl]phenol?
4-bromo-2-[1-[(3-morpholin-4-ylthiolan-3-yl)methylamino]ethyl]phenol has a molecular weight of 401.37 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-[(3-morpholin-4-ylthiolan-3-yl)methylamino]ethyl]phenol is sourced from PubChem (CID 75454265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).