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

C17H25BrN2O2S — CID 97350588

IUPAC4-bromo-2-[(1S)-1-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methylamino]ethyl]phenol
SMILESC[C@H](NC[C@]1(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/t13-,17+/m0/s1
InChIKeyXDWLCSSIQPQFCB-SUMWQHHRSA-N
MW401.37 g/mol
LogP3.01
Rot. Bonds5

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

4-bromo-2-[(1S)-1-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methylamino]ethyl]phenol (PubChem CID 97350588) has the molecular formula C17H25BrN2O2S and a molecular weight of 401.37 g/mol. Its IUPAC name is 4-bromo-2-[(1S)-1-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methylamino]ethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(1S)-1-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methylamino]ethyl]phenol
PubChem CID97350588
Molecular FormulaC17H25BrN2O2S
Molecular Weight401.37 g/mol
Exact Mass400.08
IUPAC Name4-bromo-2-[(1S)-1-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methylamino]ethyl]phenol
SMILESC[C@H](NC[C@]1(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/t13-,17+/m0/s1
InChIKeyXDWLCSSIQPQFCB-SUMWQHHRSA-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'}

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Related Compounds

4-bromo-2-[1-[(3-morpholin-4-ylthiolan-3-yl)methylamino]ethyl]phenol
CID 75454265
(1S)-N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]-1-thiophen-3-ylethanamine
CID 97230647
(1S)-1-(3,5-difluorophenyl)-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]ethanamine
CID 97230641
6-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinazolin-4-amine
CID 87021044
1-[(1R)-1-(furan-2-yl)ethyl]-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea
CID 94028637
2-(2-hydroxyphenyl)-N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]acetamide
CID 124727496
2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110947889
4-bromo-2-[1-(cyclobutylmethylamino)ethyl]phenol
CID 104581979
2-amino-2-(4-methylphenyl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]acetamide;dihydrochloride
CID 120669899
2-(2-butan-2-ylphenoxy)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]acetamide
CID 55658478
3-amino-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]butanamide;dihydrochloride
CID 119862806
1-tert-butyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide
CID 47056037

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1S)-1-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methylamino]ethyl]phenol?
The IUPAC name of 4-bromo-2-[(1S)-1-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methylamino]ethyl]phenol (CID 97350588) is 4-bromo-2-[(1S)-1-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methylamino]ethyl]phenol.
What is the SMILES notation for 4-bromo-2-[(1S)-1-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methylamino]ethyl]phenol?
The canonical SMILES for 4-bromo-2-[(1S)-1-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methylamino]ethyl]phenol is C[C@H](NC[C@]1(N2CCOCC2)CCSC1)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[(1S)-1-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methylamino]ethyl]phenol?
The InChIKey is XDWLCSSIQPQFCB-SUMWQHHRSA-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/t13-,17+/m0/s1.
What are the key properties of 4-bromo-2-[(1S)-1-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methylamino]ethyl]phenol?
4-bromo-2-[(1S)-1-[[(3R)-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-[(1S)-1-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methylamino]ethyl]phenol is sourced from PubChem (CID 97350588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).