2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-chlorophenol;hydrochloride

C12H16BrCl2NO2 — CID 171256582

IUPAC2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-chlorophenol;hydrochloride
SMILESCl.N[C@@H](c1c(Br)ccc(Cl)c1O)C1CCOCC1
InChIInChI=1S/C12H15BrClNO2.ClH/c13-8-1-2-9(14)12(16)10(8)11(15)7-3-5-17-6-4-7;/h1-2,7,11,16H,3-6,15H2;1H/t11-;/m1./s1
InChIKeyYCLHFTMIDJDJAM-RFVHGSKJSA-N
MW357.08 g/mol
LogP3.66
Rot. Bonds2

About 2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-chlorophenol;hydrochloride

2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-chlorophenol;hydrochloride (PubChem CID 171256582) has the molecular formula C12H16BrCl2NO2 and a molecular weight of 357.08 g/mol. Its IUPAC name is 2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-chlorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-chlorophenol;hydrochloride
PubChem CID171256582
Molecular FormulaC12H16BrCl2NO2
Molecular Weight357.08 g/mol
Exact Mass354.97
IUPAC Name2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-chlorophenol;hydrochloride
SMILESCl.N[C@@H](c1c(Br)ccc(Cl)c1O)C1CCOCC1
InChIInChI=1S/C12H15BrClNO2.ClH/c13-8-1-2-9(14)12(16)10(8)11(15)7-3-5-17-6-4-7;/h1-2,7,11,16H,3-6,15H2;1H/t11-;/m1./s1
InChIKeyYCLHFTMIDJDJAM-RFVHGSKJSA-N
XLogP3.66
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.08
LogP ≤ 53.66
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-[(R)-amino(oxan-4-yl)methyl]-3,6-dibromophenol;hydrochloride
CID 171256660
2-[(R)-amino(cyclopropyl)methyl]-6-bromo-3-chlorophenol;hydrochloride
CID 171256340
2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-fluorophenol;hydrochloride
CID 171256855
2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-methoxyphenol
CID 171257580
2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-(trifluoromethyl)phenol
CID 171259053
2-[(S)-amino(cyclopentyl)methyl]-3,6-dibromophenol
CID 131500799
2-[(R)-amino(oxan-4-yl)methyl]-6-bromophenol;hydrochloride
CID 171247310
(R)-(2-bromo-5-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171247641
2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-fluorophenol;hydrochloride
CID 171253038
2-[(R)-amino(cyclopropyl)methyl]-6-chloro-3-fluorophenol
CID 130748681
2-[(R)-amino(oxan-4-yl)methyl]-3,6-difluorophenol
CID 171256503
(S)-(5-bromo-2-chlorophenyl)-(oxan-4-yl)methanamine
CID 131257309

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-chlorophenol;hydrochloride?
The IUPAC name of 2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-chlorophenol;hydrochloride (CID 171256582) is 2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-chlorophenol;hydrochloride.
What is the SMILES notation for 2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-chlorophenol;hydrochloride?
The canonical SMILES for 2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-chlorophenol;hydrochloride is Cl.N[C@@H](c1c(Br)ccc(Cl)c1O)C1CCOCC1.
What is the InChIKey of 2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-chlorophenol;hydrochloride?
The InChIKey is YCLHFTMIDJDJAM-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H15BrClNO2.ClH/c13-8-1-2-9(14)12(16)10(8)11(15)7-3-5-17-6-4-7;/h1-2,7,11,16H,3-6,15H2;1H/t11-;/m1./s1.
What are the key properties of 2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-chlorophenol;hydrochloride?
2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-chlorophenol;hydrochloride has a molecular weight of 357.08 g/mol, XLogP of 3.66, 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]-3-bromo-6-chlorophenol;hydrochloride is sourced from PubChem (CID 171256582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).