(4R)-4-amino-4-(4-bromo-3,5-dimethoxyphenyl)butan-1-ol;hydrochloride

C12H19BrClNO3 — CID 171202296

IUPAC(4R)-4-amino-4-(4-bromo-3,5-dimethoxyphenyl)butan-1-ol;hydrochloride
SMILESCOc1cc([C@H](N)CCCO)cc(OC)c1Br.Cl
InChIInChI=1S/C12H18BrNO3.ClH/c1-16-10-6-8(9(14)4-3-5-15)7-11(17-2)12(10)13;/h6-7,9,15H,3-5,14H2,1-2H3;1H/t9-;/m1./s1
InChIKeyQROAXYNNYWWNKY-SBSPUUFOSA-N
MW340.65 g/mol
LogP2.66
Rot. Bonds6

About (4R)-4-amino-4-(4-bromo-3,5-dimethoxyphenyl)butan-1-ol;hydrochloride

(4R)-4-amino-4-(4-bromo-3,5-dimethoxyphenyl)butan-1-ol;hydrochloride (PubChem CID 171202296) has the molecular formula C12H19BrClNO3 and a molecular weight of 340.65 g/mol. Its IUPAC name is (4R)-4-amino-4-(4-bromo-3,5-dimethoxyphenyl)butan-1-ol;hydrochloride.

Molecular Properties

Compound Name(4R)-4-amino-4-(4-bromo-3,5-dimethoxyphenyl)butan-1-ol;hydrochloride
PubChem CID171202296
Molecular FormulaC12H19BrClNO3
Molecular Weight340.65 g/mol
Exact Mass339.02
IUPAC Name(4R)-4-amino-4-(4-bromo-3,5-dimethoxyphenyl)butan-1-ol;hydrochloride
SMILESCOc1cc([C@H](N)CCCO)cc(OC)c1Br.Cl
InChIInChI=1S/C12H18BrNO3.ClH/c1-16-10-6-8(9(14)4-3-5-15)7-11(17-2)12(10)13;/h6-7,9,15H,3-5,14H2,1-2H3;1H/t9-;/m1./s1
InChIKeyQROAXYNNYWWNKY-SBSPUUFOSA-N
XLogP2.66
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.65
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propan-1-ol;hydrochloride
CID 171221844
4-[(1R)-1-amino-4-hydroxybutyl]-2,6-dimethoxyphenol;hydrochloride
CID 171199826
(2S)-2-amino-2-(4-bromo-3,5-dimethoxyphenyl)ethanol
CID 66515834
1-(4-bromo-3,5-dimethoxyphenyl)octan-1-amine
CID 69291505
(4S)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol;hydrochloride
CID 171225064
(4R)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol;hydrochloride
CID 171205490
(4S)-4-amino-4-(4-chloro-3-methoxyphenyl)butan-1-ol;hydrochloride
CID 171230755
(4R)-4-amino-4-(4-fluoro-3-methoxyphenyl)butan-1-ol;hydrochloride
CID 171205896
(4R)-4-amino-4-(4-bromo-2,5-dimethoxyphenyl)butan-1-ol;hydrochloride
CID 171214742
(4S)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol
CID 171225063
(4S)-4-amino-4-(4-methoxy-3-methylphenyl)butan-1-ol;hydrochloride
CID 171233352
(4R)-4-amino-4-(4-bromo-2-methoxyphenyl)butan-1-ol;hydrochloride
CID 171204824

Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-4-(4-bromo-3,5-dimethoxyphenyl)butan-1-ol;hydrochloride?
The IUPAC name of (4R)-4-amino-4-(4-bromo-3,5-dimethoxyphenyl)butan-1-ol;hydrochloride (CID 171202296) is (4R)-4-amino-4-(4-bromo-3,5-dimethoxyphenyl)butan-1-ol;hydrochloride.
What is the SMILES notation for (4R)-4-amino-4-(4-bromo-3,5-dimethoxyphenyl)butan-1-ol;hydrochloride?
The canonical SMILES for (4R)-4-amino-4-(4-bromo-3,5-dimethoxyphenyl)butan-1-ol;hydrochloride is COc1cc([C@H](N)CCCO)cc(OC)c1Br.Cl.
What is the InChIKey of (4R)-4-amino-4-(4-bromo-3,5-dimethoxyphenyl)butan-1-ol;hydrochloride?
The InChIKey is QROAXYNNYWWNKY-SBSPUUFOSA-N. The full InChI is InChI=1S/C12H18BrNO3.ClH/c1-16-10-6-8(9(14)4-3-5-15)7-11(17-2)12(10)13;/h6-7,9,15H,3-5,14H2,1-2H3;1H/t9-;/m1./s1.
What are the key properties of (4R)-4-amino-4-(4-bromo-3,5-dimethoxyphenyl)butan-1-ol;hydrochloride?
(4R)-4-amino-4-(4-bromo-3,5-dimethoxyphenyl)butan-1-ol;hydrochloride has a molecular weight of 340.65 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-amino-4-(4-bromo-3,5-dimethoxyphenyl)butan-1-ol;hydrochloride is sourced from PubChem (CID 171202296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).