(1R,2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)-1-cyclobutylethanol

C14H20BrNO2 — CID 171268602

IUPAC(1R,2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)-1-cyclobutylethanol
SMILESCCOc1ccc(Br)cc1[C@H](N)[C@H](O)C1CCC1
InChIInChI=1S/C14H20BrNO2/c1-2-18-12-7-6-10(15)8-11(12)13(16)14(17)9-4-3-5-9/h6-9,13-14,17H,2-5,16H2,1H3/t13-,14+/m0/s1
InChIKeyBHCOQKLAHNRAFC-UONOGXRCSA-N
MW314.22 g/mol
LogP3.01
Rot. Bonds5

About (1R,2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)-1-cyclobutylethanol

(1R,2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)-1-cyclobutylethanol (PubChem CID 171268602) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is (1R,2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)-1-cyclobutylethanol.

Molecular Properties

Compound Name(1R,2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)-1-cyclobutylethanol
PubChem CID171268602
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name(1R,2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)-1-cyclobutylethanol
SMILESCCOc1ccc(Br)cc1[C@H](N)[C@H](O)C1CCC1
InChIInChI=1S/C14H20BrNO2/c1-2-18-12-7-6-10(15)8-11(12)13(16)14(17)9-4-3-5-9/h6-9,13-14,17H,2-5,16H2,1H3/t13-,14+/m0/s1
InChIKeyBHCOQKLAHNRAFC-UONOGXRCSA-N
XLogP3.01
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromo-2-ethoxyphenyl)-cyclohexylmethanamine
CID 43311323
(S)-(5-bromo-2-ethoxyphenyl)-cyclopentylmethanamine;hydrochloride
CID 171226092
(R)-(5-bromo-2-ethoxyphenyl)-cyclohexylmethanamine;hydrochloride
CID 171206520
(1S,2R)-2-amino-2-[5-bromo-2-(trifluoromethoxy)phenyl]-1-cyclopentylethanol
CID 171263460
(R)-(5-bromo-2-ethoxyphenyl)-cyclopropylmethanamine;hydrochloride
CID 171206516
1-(5-bromo-2-ethoxyphenyl)-2-methylpropan-1-amine
CID 43243937
(1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3-methylpentan-2-ol;hydrochloride
CID 171262942
(1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171262938
4-bromo-2-[bromo(cyclopropyl)methyl]-1-ethoxybenzene
CID 63442485
1-(5-bromo-2-ethoxyphenyl)propan-1-amine
CID 43243938
(2R)-2-amino-2-(5-bromo-2-ethoxyphenyl)ethanol
CID 66515336
(1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3-phenylpropan-2-ol
CID 171262949

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)-1-cyclobutylethanol?
The IUPAC name of (1R,2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)-1-cyclobutylethanol (CID 171268602) is (1R,2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)-1-cyclobutylethanol.
What is the SMILES notation for (1R,2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)-1-cyclobutylethanol?
The canonical SMILES for (1R,2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)-1-cyclobutylethanol is CCOc1ccc(Br)cc1[C@H](N)[C@H](O)C1CCC1.
What is the InChIKey of (1R,2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)-1-cyclobutylethanol?
The InChIKey is BHCOQKLAHNRAFC-UONOGXRCSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-2-18-12-7-6-10(15)8-11(12)13(16)14(17)9-4-3-5-9/h6-9,13-14,17H,2-5,16H2,1H3/t13-,14+/m0/s1.
What are the key properties of (1R,2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)-1-cyclobutylethanol?
(1R,2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)-1-cyclobutylethanol has a molecular weight of 314.22 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)-1-cyclobutylethanol is sourced from PubChem (CID 171268602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).