(3S)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride

C13H21BrClNO2 — CID 171241804

IUPAC(3S)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
SMILESCCOc1ccc(Br)cc1[C@@H](N)C(C)(C)CO.Cl
InChIInChI=1S/C13H20BrNO2.ClH/c1-4-17-11-6-5-9(14)7-10(11)12(15)13(2,3)8-16;/h5-7,12,16H,4,8,15H2,1-3H3;1H/t12-;/m1./s1
InChIKeyOCNMFROHQIWIST-UTONKHPSSA-N
MW338.67 g/mol
LogP3.29
Rot. Bonds5

About (3S)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride

(3S)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride (PubChem CID 171241804) has the molecular formula C13H21BrClNO2 and a molecular weight of 338.67 g/mol. Its IUPAC name is (3S)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
PubChem CID171241804
Molecular FormulaC13H21BrClNO2
Molecular Weight338.67 g/mol
Exact Mass337.04
IUPAC Name(3S)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
SMILESCCOc1ccc(Br)cc1[C@@H](N)C(C)(C)CO.Cl
InChIInChI=1S/C13H20BrNO2.ClH/c1-4-17-11-6-5-9(14)7-10(11)12(15)13(2,3)8-16;/h5-7,12,16H,4,8,15H2,1-3H3;1H/t12-;/m1./s1
InChIKeyOCNMFROHQIWIST-UTONKHPSSA-N
XLogP3.29
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.67
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol
CID 171242353
methyl (3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171241793
(2R)-2-amino-2-(5-bromo-2-ethoxyphenyl)ethanol
CID 66515336
(1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171262938
(1S)-1-(5-bromo-2-ethoxyphenyl)propan-1-amine;hydrochloride
CID 171226068
(3S)-3-amino-3-(5-bromo-2-chlorophenyl)-2,2-dimethylpropan-1-ol
CID 131513048
1-(5-bromo-2-ethoxyphenyl)propan-1-amine
CID 43243938
(R)-(5-bromo-2-ethoxyphenyl)-cyclopropylmethanamine;hydrochloride
CID 171206516
(1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3-methylpentan-2-ol;hydrochloride
CID 171262942
1-(5-bromo-2-ethoxyphenyl)-2-methylpropan-1-amine
CID 43243937
(S)-(5-bromo-2-ethoxyphenyl)-cyclopentylmethanamine;hydrochloride
CID 171226092
(2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)acetonitrile
CID 131128388

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride (CID 171241804) is (3S)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride is CCOc1ccc(Br)cc1[C@@H](N)C(C)(C)CO.Cl.
What is the InChIKey of (3S)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
The InChIKey is OCNMFROHQIWIST-UTONKHPSSA-N. The full InChI is InChI=1S/C13H20BrNO2.ClH/c1-4-17-11-6-5-9(14)7-10(11)12(15)13(2,3)8-16;/h5-7,12,16H,4,8,15H2,1-3H3;1H/t12-;/m1./s1.
What are the key properties of (3S)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
(3S)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride has a molecular weight of 338.67 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171241804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).