4-[(R)-amino(oxan-4-yl)methyl]-2,3-dibromo-6-methoxyphenol;hydrochloride

C13H18Br2ClNO3 — CID 171251537

IUPAC4-[(R)-amino(oxan-4-yl)methyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
SMILESCOc1cc([C@H](N)C2CCOCC2)c(Br)c(Br)c1O.Cl
InChIInChI=1S/C13H17Br2NO3.ClH/c1-18-9-6-8(10(14)11(15)13(9)17)12(16)7-2-4-19-5-3-7;/h6-7,12,17H,2-5,16H2,1H3;1H/t12-;/m1./s1
InChIKeyYMLIHLJFTDLLLP-UTONKHPSSA-N
MW431.55 g/mol
LogP3.77
Rot. Bonds3

About 4-[(R)-amino(oxan-4-yl)methyl]-2,3-dibromo-6-methoxyphenol;hydrochloride

4-[(R)-amino(oxan-4-yl)methyl]-2,3-dibromo-6-methoxyphenol;hydrochloride (PubChem CID 171251537) has the molecular formula C13H18Br2ClNO3 and a molecular weight of 431.55 g/mol. Its IUPAC name is 4-[(R)-amino(oxan-4-yl)methyl]-2,3-dibromo-6-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name4-[(R)-amino(oxan-4-yl)methyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
PubChem CID171251537
Molecular FormulaC13H18Br2ClNO3
Molecular Weight431.55 g/mol
Exact Mass428.93
IUPAC Name4-[(R)-amino(oxan-4-yl)methyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
SMILESCOc1cc([C@H](N)C2CCOCC2)c(Br)c(Br)c1O.Cl
InChIInChI=1S/C13H17Br2NO3.ClH/c1-18-9-6-8(10(14)11(15)13(9)17)12(16)7-2-4-19-5-3-7;/h6-7,12,17H,2-5,16H2,1H3;1H/t12-;/m1./s1
InChIKeyYMLIHLJFTDLLLP-UTONKHPSSA-N
XLogP3.77
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(R)-amino(cyclohexyl)methyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
CID 171215506
4-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2,3-dibromo-6-methoxyphenol
CID 171265815
2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-methoxyphenol
CID 171257580
4-[(R)-amino(oxan-4-yl)methyl]-2-chloro-6-methoxyphenol
CID 171251488
(R)-(2,4-dimethoxyphenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171246686
(S)-(2-methoxyphenyl)-(oxan-4-yl)methanamine
CID 131274584
2-[(S)-amino(oxan-4-yl)methyl]-4,6-dibromophenol;hydrochloride
CID 171238683
4-[(1R,2S)-1-amino-2-hydroxypropyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
CID 171265810
(S)-(2,5-dimethoxyphenyl)-(oxan-4-yl)methanamine
CID 94891789
(S)-(5-chloro-2-methoxyphenyl)-(oxan-4-yl)methanamine
CID 171244638
(2,4-dimethoxyphenyl)-(oxan-4-yl)methanamine
CID 62905650
(2-methoxy-4-methylphenyl)-(oxan-4-yl)methanamine
CID 83824354

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-amino(oxan-4-yl)methyl]-2,3-dibromo-6-methoxyphenol;hydrochloride?
The IUPAC name of 4-[(R)-amino(oxan-4-yl)methyl]-2,3-dibromo-6-methoxyphenol;hydrochloride (CID 171251537) is 4-[(R)-amino(oxan-4-yl)methyl]-2,3-dibromo-6-methoxyphenol;hydrochloride.
What is the SMILES notation for 4-[(R)-amino(oxan-4-yl)methyl]-2,3-dibromo-6-methoxyphenol;hydrochloride?
The canonical SMILES for 4-[(R)-amino(oxan-4-yl)methyl]-2,3-dibromo-6-methoxyphenol;hydrochloride is COc1cc([C@H](N)C2CCOCC2)c(Br)c(Br)c1O.Cl.
What is the InChIKey of 4-[(R)-amino(oxan-4-yl)methyl]-2,3-dibromo-6-methoxyphenol;hydrochloride?
The InChIKey is YMLIHLJFTDLLLP-UTONKHPSSA-N. The full InChI is InChI=1S/C13H17Br2NO3.ClH/c1-18-9-6-8(10(14)11(15)13(9)17)12(16)7-2-4-19-5-3-7;/h6-7,12,17H,2-5,16H2,1H3;1H/t12-;/m1./s1.
What are the key properties of 4-[(R)-amino(oxan-4-yl)methyl]-2,3-dibromo-6-methoxyphenol;hydrochloride?
4-[(R)-amino(oxan-4-yl)methyl]-2,3-dibromo-6-methoxyphenol;hydrochloride has a molecular weight of 431.55 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-amino(oxan-4-yl)methyl]-2,3-dibromo-6-methoxyphenol;hydrochloride is sourced from PubChem (CID 171251537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).