(4R)-4-amino-4-(4-bromo-2,5-dimethoxyphenyl)butan-1-ol;hydrochloride

C12H19BrClNO3 — CID 171214742

IUPAC(4R)-4-amino-4-(4-bromo-2,5-dimethoxyphenyl)butan-1-ol;hydrochloride
SMILESCOc1cc([C@H](N)CCCO)c(OC)cc1Br.Cl
InChIInChI=1S/C12H18BrNO3.ClH/c1-16-11-7-9(13)12(17-2)6-8(11)10(14)4-3-5-15;/h6-7,10,15H,3-5,14H2,1-2H3;1H/t10-;/m1./s1
InChIKeyNCSRDUHMJGEEQI-HNCPQSOCSA-N
MW340.65 g/mol
LogP2.66
Rot. Bonds6

About (4R)-4-amino-4-(4-bromo-2,5-dimethoxyphenyl)butan-1-ol;hydrochloride

(4R)-4-amino-4-(4-bromo-2,5-dimethoxyphenyl)butan-1-ol;hydrochloride (PubChem CID 171214742) has the molecular formula C12H19BrClNO3 and a molecular weight of 340.65 g/mol. Its IUPAC name is (4R)-4-amino-4-(4-bromo-2,5-dimethoxyphenyl)butan-1-ol;hydrochloride.

Molecular Properties

Compound Name(4R)-4-amino-4-(4-bromo-2,5-dimethoxyphenyl)butan-1-ol;hydrochloride
PubChem CID171214742
Molecular FormulaC12H19BrClNO3
Molecular Weight340.65 g/mol
Exact Mass339.02
IUPAC Name(4R)-4-amino-4-(4-bromo-2,5-dimethoxyphenyl)butan-1-ol;hydrochloride
SMILESCOc1cc([C@H](N)CCCO)c(OC)cc1Br.Cl
InChIInChI=1S/C12H18BrNO3.ClH/c1-16-11-7-9(13)12(17-2)6-8(11)10(14)4-3-5-15;/h6-7,10,15H,3-5,14H2,1-2H3;1H/t10-;/m1./s1
InChIKeyNCSRDUHMJGEEQI-HNCPQSOCSA-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

(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171214686
methyl 6-amino-6-(4-bromo-2,5-dimethoxyphenyl)hexanoate
CID 105056901
(3S)-3-amino-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
CID 171219089
(4R)-4-amino-4-(4-bromo-2-methoxyphenyl)butan-1-ol;hydrochloride
CID 171204824
(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171214707
(2S)-2-amino-2-(5-bromo-2,4-dimethoxyphenyl)ethanol
CID 66516031
ethyl (3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)propanoate;hydrochloride
CID 171214738
(4R)-4-amino-4-(2,5-dimethoxyphenyl)butan-1-ol;hydrochloride
CID 171200259
(4R)-4-amino-4-(4-bromo-3,5-dimethoxyphenyl)butan-1-ol;hydrochloride
CID 171202296
(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-cyclopropylethanamine;hydrochloride
CID 171234340
2-[(1R)-1-amino-4-hydroxybutyl]-4-bromo-6-methoxyphenol
CID 171212914
2-amino-1-(4-bromo-2,5-dimethoxyphenyl)propan-1-ol
CID 58644855

Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-4-(4-bromo-2,5-dimethoxyphenyl)butan-1-ol;hydrochloride?
The IUPAC name of (4R)-4-amino-4-(4-bromo-2,5-dimethoxyphenyl)butan-1-ol;hydrochloride (CID 171214742) is (4R)-4-amino-4-(4-bromo-2,5-dimethoxyphenyl)butan-1-ol;hydrochloride.
What is the SMILES notation for (4R)-4-amino-4-(4-bromo-2,5-dimethoxyphenyl)butan-1-ol;hydrochloride?
The canonical SMILES for (4R)-4-amino-4-(4-bromo-2,5-dimethoxyphenyl)butan-1-ol;hydrochloride is COc1cc([C@H](N)CCCO)c(OC)cc1Br.Cl.
What is the InChIKey of (4R)-4-amino-4-(4-bromo-2,5-dimethoxyphenyl)butan-1-ol;hydrochloride?
The InChIKey is NCSRDUHMJGEEQI-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H18BrNO3.ClH/c1-16-11-7-9(13)12(17-2)6-8(11)10(14)4-3-5-15;/h6-7,10,15H,3-5,14H2,1-2H3;1H/t10-;/m1./s1.
What are the key properties of (4R)-4-amino-4-(4-bromo-2,5-dimethoxyphenyl)butan-1-ol;hydrochloride?
(4R)-4-amino-4-(4-bromo-2,5-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-2,5-dimethoxyphenyl)butan-1-ol;hydrochloride is sourced from PubChem (CID 171214742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).