(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride

C13H21BrClNO2 — CID 171214707

IUPAC(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
SMILESCOc1cc([C@H](N)CC(C)C)c(OC)cc1Br.Cl
InChIInChI=1S/C13H20BrNO2.ClH/c1-8(2)5-11(15)9-6-13(17-4)10(14)7-12(9)16-3;/h6-8,11H,5,15H2,1-4H3;1H/t11-;/m1./s1
InChIKeyCOSYDIIJTARAPZ-RFVHGSKJSA-N
MW338.67 g/mol
LogP3.93
Rot. Bonds5

About (1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride

(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride (PubChem CID 171214707) has the molecular formula C13H21BrClNO2 and a molecular weight of 338.67 g/mol. Its IUPAC name is (1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
PubChem CID171214707
Molecular FormulaC13H21BrClNO2
Molecular Weight338.67 g/mol
Exact Mass337.04
IUPAC Name(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
SMILESCOc1cc([C@H](N)CC(C)C)c(OC)cc1Br.Cl
InChIInChI=1S/C13H20BrNO2.ClH/c1-8(2)5-11(15)9-6-13(17-4)10(14)7-12(9)16-3;/h6-8,11H,5,15H2,1-4H3;1H/t11-;/m1./s1
InChIKeyCOSYDIIJTARAPZ-RFVHGSKJSA-N
XLogP3.93
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.67
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171214686
(4R)-4-amino-4-(4-bromo-2,5-dimethoxyphenyl)butan-1-ol;hydrochloride
CID 171214742
(1R)-1-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171201596
(1S,2S)-1-(4-bromo-2,5-dimethoxyphenyl)-1-methoxypropan-2-amine;hydrochloride
CID 10042912
(1R)-1-(4-bromo-2-methoxyphenyl)-3-methylbutan-1-amine
CID 171204790
(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-cyclopropylethanamine;hydrochloride
CID 171234340
4-[(1S)-1-amino-3-methylbutyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
CID 171235124
ethyl (3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)propanoate;hydrochloride
CID 171214738
(1R)-1-(2-methoxy-5-propan-2-ylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171216456
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-amine
CID 43131096
2-amino-1-(4-bromo-2,5-dimethoxyphenyl)propan-1-ol
CID 58644855
(2S)-2-amino-2-(5-bromo-2,4-dimethoxyphenyl)ethanol
CID 66516031

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride (CID 171214707) is (1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride is COc1cc([C@H](N)CC(C)C)c(OC)cc1Br.Cl.
What is the InChIKey of (1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride?
The InChIKey is COSYDIIJTARAPZ-RFVHGSKJSA-N. The full InChI is InChI=1S/C13H20BrNO2.ClH/c1-8(2)5-11(15)9-6-13(17-4)10(14)7-12(9)16-3;/h6-8,11H,5,15H2,1-4H3;1H/t11-;/m1./s1.
What are the key properties of (1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride?
(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride has a molecular weight of 338.67 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 171214707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).