(3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride

C12H19BrClNO — CID 171247088

IUPAC(3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
SMILESCc1ccc([C@H](N)C(C)(C)CO)c(Br)c1.Cl
InChIInChI=1S/C12H18BrNO.ClH/c1-8-4-5-9(10(13)6-8)11(14)12(2,3)7-15;/h4-6,11,15H,7,14H2,1-3H3;1H/t11-;/m0./s1
InChIKeyAUHFZFMPUNFHEX-MERQFXBCSA-N
MW308.65 g/mol
LogP3.20
Rot. Bonds3

About (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride

(3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride (PubChem CID 171247088) has the molecular formula C12H19BrClNO and a molecular weight of 308.65 g/mol. Its IUPAC name is (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
PubChem CID171247088
Molecular FormulaC12H19BrClNO
Molecular Weight308.65 g/mol
Exact Mass307.03
IUPAC Name(3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
SMILESCc1ccc([C@H](N)C(C)(C)CO)c(Br)c1.Cl
InChIInChI=1S/C12H18BrNO.ClH/c1-8-4-5-9(10(13)6-8)11(14)12(2,3)7-15;/h4-6,11,15H,7,14H2,1-3H3;1H/t11-;/m0./s1
InChIKeyAUHFZFMPUNFHEX-MERQFXBCSA-N
XLogP3.20
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.65
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-amino-3-(2,4-dimethylphenyl)-2,2-dimethylpropan-1-ol
CID 131625562
(3S)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropan-1-ol
CID 131483084
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromophenol;hydrochloride
CID 171247568
3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromophenol;hydrochloride
CID 171240853
6-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-2-fluorophenol;hydrochloride
CID 171256275
1-(2-bromo-4-methylphenyl)-3-methylbut-2-en-1-amine
CID 105004922
(3R)-3-amino-3-(2-bromo-5-fluorophenyl)-2,2-dimethylpropan-1-ol
CID 131321140
bis(2-bromo-4-methylphenyl)methanamine
CID 139840771
(1R)-1-(2-bromo-4-methylphenyl)-2-fluoroethanamine;hydrochloride
CID 171221659
(1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)-3,3-dimethylbutan-2-ol
CID 171261698
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzene-1,3-diol;hydrochloride
CID 171246317
(1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)propan-2-ol;hydrochloride
CID 171261686

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
The IUPAC name of (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride (CID 171247088) is (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
The canonical SMILES for (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride is Cc1ccc([C@H](N)C(C)(C)CO)c(Br)c1.Cl.
What is the InChIKey of (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
The InChIKey is AUHFZFMPUNFHEX-MERQFXBCSA-N. The full InChI is InChI=1S/C12H18BrNO.ClH/c1-8-4-5-9(10(13)6-8)11(14)12(2,3)7-15;/h4-6,11,15H,7,14H2,1-3H3;1H/t11-;/m0./s1.
What are the key properties of (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
(3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride has a molecular weight of 308.65 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171247088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).