2-[(R)-amino(oxan-4-yl)methyl]-6-bromophenol;hydrochloride

C12H17BrClNO2 — CID 171247310

IUPAC2-[(R)-amino(oxan-4-yl)methyl]-6-bromophenol;hydrochloride
SMILESCl.N[C@@H](c1cccc(Br)c1O)C1CCOCC1
InChIInChI=1S/C12H16BrNO2.ClH/c13-10-3-1-2-9(12(10)15)11(14)8-4-6-16-7-5-8;/h1-3,8,11,15H,4-7,14H2;1H/t11-;/m1./s1
InChIKeyCNRBPEMBMFHSED-RFVHGSKJSA-N
MW322.63 g/mol
LogP3.00
Rot. Bonds2

About 2-[(R)-amino(oxan-4-yl)methyl]-6-bromophenol;hydrochloride

2-[(R)-amino(oxan-4-yl)methyl]-6-bromophenol;hydrochloride (PubChem CID 171247310) has the molecular formula C12H17BrClNO2 and a molecular weight of 322.63 g/mol. Its IUPAC name is 2-[(R)-amino(oxan-4-yl)methyl]-6-bromophenol;hydrochloride.

Molecular Properties

Compound Name2-[(R)-amino(oxan-4-yl)methyl]-6-bromophenol;hydrochloride
PubChem CID171247310
Molecular FormulaC12H17BrClNO2
Molecular Weight322.63 g/mol
Exact Mass321.01
IUPAC Name2-[(R)-amino(oxan-4-yl)methyl]-6-bromophenol;hydrochloride
SMILESCl.N[C@@H](c1cccc(Br)c1O)C1CCOCC1
InChIInChI=1S/C12H16BrNO2.ClH/c13-10-3-1-2-9(12(10)15)11(14)8-4-6-16-7-5-8;/h1-3,8,11,15H,4-7,14H2;1H/t11-;/m1./s1
InChIKeyCNRBPEMBMFHSED-RFVHGSKJSA-N
XLogP3.00
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.63
LogP ≤ 53.00
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(oxan-4-yl)methyl]-4,6-dibromophenol;hydrochloride
CID 171238683
2-[(R)-amino(oxan-4-yl)methyl]-3,6-dibromophenol;hydrochloride
CID 171256660
3-[(S)-amino(oxan-4-yl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171254468
(S)-(2,3-difluorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171241038
(S)-naphthalen-1-yl(oxan-4-yl)methanamine;hydrochloride
CID 171243613
2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-fluorophenol;hydrochloride
CID 171256855
(S)-(2-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171242964
(4-bromonaphthalen-1-yl)-(oxan-4-yl)methanamine
CID 79597275
(R)-(2-bromo-5-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171247641
2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-chlorophenol;hydrochloride
CID 171256582
(2-tert-butylphenyl)-(oxan-4-yl)methanamine
CID 115856077
(R)-(2,3-dimethylphenyl)-(oxan-4-yl)methanamine
CID 131424754

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-amino(oxan-4-yl)methyl]-6-bromophenol;hydrochloride?
The IUPAC name of 2-[(R)-amino(oxan-4-yl)methyl]-6-bromophenol;hydrochloride (CID 171247310) is 2-[(R)-amino(oxan-4-yl)methyl]-6-bromophenol;hydrochloride.
What is the SMILES notation for 2-[(R)-amino(oxan-4-yl)methyl]-6-bromophenol;hydrochloride?
The canonical SMILES for 2-[(R)-amino(oxan-4-yl)methyl]-6-bromophenol;hydrochloride is Cl.N[C@@H](c1cccc(Br)c1O)C1CCOCC1.
What is the InChIKey of 2-[(R)-amino(oxan-4-yl)methyl]-6-bromophenol;hydrochloride?
The InChIKey is CNRBPEMBMFHSED-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H16BrNO2.ClH/c13-10-3-1-2-9(12(10)15)11(14)8-4-6-16-7-5-8;/h1-3,8,11,15H,4-7,14H2;1H/t11-;/m1./s1.
What are the key properties of 2-[(R)-amino(oxan-4-yl)methyl]-6-bromophenol;hydrochloride?
2-[(R)-amino(oxan-4-yl)methyl]-6-bromophenol;hydrochloride has a molecular weight of 322.63 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-amino(oxan-4-yl)methyl]-6-bromophenol;hydrochloride is sourced from PubChem (CID 171247310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).