(1S)-1-(4-bromophenyl)-2-(tert-butylamino)ethanol

C12H18BrNO — CID 39371360

IUPAC(1S)-1-(4-bromophenyl)-2-(tert-butylamino)ethanol
SMILESCC(C)(C)NC[C@@H](O)c1ccc(Br)cc1
InChIInChI=1S/C12H18BrNO/c1-12(2,3)14-8-11(15)9-4-6-10(13)7-5-9/h4-7,11,14-15H,8H2,1-3H3/t11-/m1/s1
InChIKeyLHQWWTQMBIXDBH-LLVKDONJSA-N
MW272.19 g/mol
LogP2.87
Rot. Bonds3

About (1S)-1-(4-bromophenyl)-2-(tert-butylamino)ethanol

(1S)-1-(4-bromophenyl)-2-(tert-butylamino)ethanol (PubChem CID 39371360) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is (1S)-1-(4-bromophenyl)-2-(tert-butylamino)ethanol.

Molecular Properties

Compound Name(1S)-1-(4-bromophenyl)-2-(tert-butylamino)ethanol
PubChem CID39371360
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name(1S)-1-(4-bromophenyl)-2-(tert-butylamino)ethanol
SMILESCC(C)(C)NC[C@@H](O)c1ccc(Br)cc1
InChIInChI=1S/C12H18BrNO/c1-12(2,3)14-8-11(15)9-4-6-10(13)7-5-9/h4-7,11,14-15H,8H2,1-3H3/t11-/m1/s1
InChIKeyLHQWWTQMBIXDBH-LLVKDONJSA-N
XLogP2.87
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromophenyl)-2-(tert-butylamino)ethanol?
The IUPAC name of (1S)-1-(4-bromophenyl)-2-(tert-butylamino)ethanol (CID 39371360) is (1S)-1-(4-bromophenyl)-2-(tert-butylamino)ethanol.
What is the SMILES notation for (1S)-1-(4-bromophenyl)-2-(tert-butylamino)ethanol?
The canonical SMILES for (1S)-1-(4-bromophenyl)-2-(tert-butylamino)ethanol is CC(C)(C)NC[C@@H](O)c1ccc(Br)cc1.
What is the InChIKey of (1S)-1-(4-bromophenyl)-2-(tert-butylamino)ethanol?
The InChIKey is LHQWWTQMBIXDBH-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-12(2,3)14-8-11(15)9-4-6-10(13)7-5-9/h4-7,11,14-15H,8H2,1-3H3/t11-/m1/s1.
What are the key properties of (1S)-1-(4-bromophenyl)-2-(tert-butylamino)ethanol?
(1S)-1-(4-bromophenyl)-2-(tert-butylamino)ethanol has a molecular weight of 272.19 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromophenyl)-2-(tert-butylamino)ethanol is sourced from PubChem (CID 39371360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).