(1R)-1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol

C12H18Cl2N2O — CID 688427

IUPAC(1R)-1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol
SMILESCC(C)(C)NC[C@H](O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3/t10-/m0/s1
InChIKeySTJMRWALKKWQGH-JTQLQIEISA-N
MW277.20 g/mol
LogP3.00
Rot. Bonds3

About (1R)-1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol

(1R)-1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol (PubChem CID 688427) has the molecular formula C12H18Cl2N2O and a molecular weight of 277.20 g/mol. Its IUPAC name is (1R)-1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol.

Molecular Properties

Compound Name(1R)-1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol
PubChem CID688427
Molecular FormulaC12H18Cl2N2O
Molecular Weight277.20 g/mol
Exact Mass276.08
IUPAC Name(1R)-1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol
SMILESCC(C)(C)NC[C@H](O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3/t10-/m0/s1
InChIKeySTJMRWALKKWQGH-JTQLQIEISA-N
XLogP3.00
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol?
The IUPAC name of (1R)-1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol (CID 688427) is (1R)-1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol.
What is the SMILES notation for (1R)-1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol?
The canonical SMILES for (1R)-1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol is CC(C)(C)NC[C@H](O)c1cc(Cl)c(N)c(Cl)c1.
What is the InChIKey of (1R)-1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol?
The InChIKey is STJMRWALKKWQGH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3/t10-/m0/s1.
What are the key properties of (1R)-1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol?
(1R)-1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol has a molecular weight of 277.20 g/mol, XLogP of 3.00, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol is sourced from PubChem (CID 688427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).