(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride

C13H21BrClNO2 — CID 171240430

IUPAC(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
SMILESCOc1cc([C@@H](N)C(C)(C)C)cc(OC)c1Br.Cl
InChIInChI=1S/C13H20BrNO2.ClH/c1-13(2,3)12(15)8-6-9(16-4)11(14)10(7-8)17-5;/h6-7,12H,15H2,1-5H3;1H/t12-;/m1./s1
InChIKeyQCTWEPWHYKNHBV-UTONKHPSSA-N
MW338.67 g/mol
LogP3.93
Rot. Bonds3

About (1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride

(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride (PubChem CID 171240430) has the molecular formula C13H21BrClNO2 and a molecular weight of 338.67 g/mol. Its IUPAC name is (1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
PubChem CID171240430
Molecular FormulaC13H21BrClNO2
Molecular Weight338.67 g/mol
Exact Mass337.04
IUPAC Name(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
SMILESCOc1cc([C@@H](N)C(C)(C)C)cc(OC)c1Br.Cl
InChIInChI=1S/C13H20BrNO2.ClH/c1-13(2,3)12(15)8-6-9(16-4)11(14)10(7-8)17-5;/h6-7,12H,15H2,1-5H3;1H/t12-;/m1./s1
InChIKeyQCTWEPWHYKNHBV-UTONKHPSSA-N
XLogP3.93
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171240418
(3R)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171240426
(2S)-2-amino-2-(4-bromo-3,5-dimethoxyphenyl)ethanol
CID 66515834
(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171239119
4-[(1S)-1-amino-2,2-dimethylpropyl]-2-chloro-6-methoxyphenol;hydrochloride
CID 171244763
(1S)-1-(3-methoxy-4-methylphenyl)-2,2-dimethylpropan-1-amine
CID 131536439
(1S)-1-(3-bromo-5-methoxyphenyl)-2,2-dimethylpropan-1-amine
CID 131283592
(3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propan-1-ol;hydrochloride
CID 171221844
(4R)-4-amino-4-(4-bromo-3,5-dimethoxyphenyl)butan-1-ol;hydrochloride
CID 171202296
1-(4-bromo-3,5-dimethoxyphenyl)ethanol
CID 58223484
(1R)-1-(4-ethoxy-3-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171250432
(1R)-1-(3-fluoro-4-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171246839

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride (CID 171240430) is (1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride is COc1cc([C@@H](N)C(C)(C)C)cc(OC)c1Br.Cl.
What is the InChIKey of (1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride?
The InChIKey is QCTWEPWHYKNHBV-UTONKHPSSA-N. The full InChI is InChI=1S/C13H20BrNO2.ClH/c1-13(2,3)12(15)8-6-9(16-4)11(14)10(7-8)17-5;/h6-7,12H,15H2,1-5H3;1H/t12-;/m1./s1.
What are the key properties of (1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride?
(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride has a molecular weight of 338.67 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 171240430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).