2-[(S)-amino(oxan-4-yl)methyl]-4,6-dibromophenol;hydrochloride

C12H16Br2ClNO2 — CID 171238683

IUPAC2-[(S)-amino(oxan-4-yl)methyl]-4,6-dibromophenol;hydrochloride
SMILESCl.N[C@H](c1cc(Br)cc(Br)c1O)C1CCOCC1
InChIInChI=1S/C12H15Br2NO2.ClH/c13-8-5-9(12(16)10(14)6-8)11(15)7-1-3-17-4-2-7;/h5-7,11,16H,1-4,15H2;1H/t11-;/m0./s1
InChIKeyMKFDUZLTKHTOLE-MERQFXBCSA-N
MW401.53 g/mol
LogP3.77
Rot. Bonds2

About 2-[(S)-amino(oxan-4-yl)methyl]-4,6-dibromophenol;hydrochloride

2-[(S)-amino(oxan-4-yl)methyl]-4,6-dibromophenol;hydrochloride (PubChem CID 171238683) has the molecular formula C12H16Br2ClNO2 and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-[(S)-amino(oxan-4-yl)methyl]-4,6-dibromophenol;hydrochloride.

Molecular Properties

Compound Name2-[(S)-amino(oxan-4-yl)methyl]-4,6-dibromophenol;hydrochloride
PubChem CID171238683
Molecular FormulaC12H16Br2ClNO2
Molecular Weight401.53 g/mol
Exact Mass398.92
IUPAC Name2-[(S)-amino(oxan-4-yl)methyl]-4,6-dibromophenol;hydrochloride
SMILESCl.N[C@H](c1cc(Br)cc(Br)c1O)C1CCOCC1
InChIInChI=1S/C12H15Br2NO2.ClH/c13-8-5-9(12(16)10(14)6-8)11(15)7-1-3-17-4-2-7;/h5-7,11,16H,1-4,15H2;1H/t11-;/m0./s1
InChIKeyMKFDUZLTKHTOLE-MERQFXBCSA-N
XLogP3.77
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromophenol;hydrochloride
CID 171217183
3-[(S)-amino(oxan-4-yl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171254468
2-[(R)-amino(cyclobutyl)methyl]-4,6-dibromophenol
CID 131534565
2-[(R)-amino(oxan-4-yl)methyl]-6-bromophenol;hydrochloride
CID 171247310
2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171284788
2-[(S)-amino(cyclopropyl)methyl]-4-bromo-6-fluorophenol;hydrochloride
CID 171253387
2-[(R)-amino(oxan-4-yl)methyl]-3,6-dibromophenol;hydrochloride
CID 171256660
2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromoaniline;hydrochloride
CID 171219014
4-[(R)-amino(oxan-4-yl)methyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
CID 171251537
2-[(R)-amino(cyclopropyl)methyl]-4-bromo-6-fluorophenol
CID 130715689
2-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4,6-dibromophenol
CID 171266417
3-[(R)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile
CID 131382433

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(oxan-4-yl)methyl]-4,6-dibromophenol;hydrochloride?
The IUPAC name of 2-[(S)-amino(oxan-4-yl)methyl]-4,6-dibromophenol;hydrochloride (CID 171238683) is 2-[(S)-amino(oxan-4-yl)methyl]-4,6-dibromophenol;hydrochloride.
What is the SMILES notation for 2-[(S)-amino(oxan-4-yl)methyl]-4,6-dibromophenol;hydrochloride?
The canonical SMILES for 2-[(S)-amino(oxan-4-yl)methyl]-4,6-dibromophenol;hydrochloride is Cl.N[C@H](c1cc(Br)cc(Br)c1O)C1CCOCC1.
What is the InChIKey of 2-[(S)-amino(oxan-4-yl)methyl]-4,6-dibromophenol;hydrochloride?
The InChIKey is MKFDUZLTKHTOLE-MERQFXBCSA-N. The full InChI is InChI=1S/C12H15Br2NO2.ClH/c13-8-5-9(12(16)10(14)6-8)11(15)7-1-3-17-4-2-7;/h5-7,11,16H,1-4,15H2;1H/t11-;/m0./s1.
What are the key properties of 2-[(S)-amino(oxan-4-yl)methyl]-4,6-dibromophenol;hydrochloride?
2-[(S)-amino(oxan-4-yl)methyl]-4,6-dibromophenol;hydrochloride has a molecular weight of 401.53 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(oxan-4-yl)methyl]-4,6-dibromophenol;hydrochloride is sourced from PubChem (CID 171238683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).