(1R,2S)-2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-ol

C13H20ClNO — CID 70683071

IUPAC(1R,2S)-2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-ol
SMILESC[C@H](NC(C)(C)C)[C@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-5-7-11(14)8-6-10/h5-9,12,15-16H,1-4H3/t9-,12-/m0/s1
InChIKeyUECNCCGEIQGSQD-CABZTGNLSA-N
MW241.76 g/mol
LogP3.15
Rot. Bonds3

About (1R,2S)-2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-ol

(1R,2S)-2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-ol (PubChem CID 70683071) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is (1R,2S)-2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-ol
PubChem CID70683071
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name(1R,2S)-2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-ol
SMILESC[C@H](NC(C)(C)C)[C@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-5-7-11(14)8-6-10/h5-9,12,15-16H,1-4H3/t9-,12-/m0/s1
InChIKeyUECNCCGEIQGSQD-CABZTGNLSA-N
XLogP3.15
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-ol?
The IUPAC name of (1R,2S)-2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-ol (CID 70683071) is (1R,2S)-2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-ol.
What is the SMILES notation for (1R,2S)-2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-ol?
The canonical SMILES for (1R,2S)-2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-ol is C[C@H](NC(C)(C)C)[C@H](O)c1ccc(Cl)cc1.
What is the InChIKey of (1R,2S)-2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-ol?
The InChIKey is UECNCCGEIQGSQD-CABZTGNLSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-5-7-11(14)8-6-10/h5-9,12,15-16H,1-4H3/t9-,12-/m0/s1.
What are the key properties of (1R,2S)-2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-ol?
(1R,2S)-2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-ol has a molecular weight of 241.76 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-ol is sourced from PubChem (CID 70683071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).