2-(tert-butylamino)-1-(3,5-dichlorophenyl)ethanol;hydrochloride

C12H18Cl3NO — CID 70404526

IUPAC2-(tert-butylamino)-1-(3,5-dichlorophenyl)ethanol;hydrochloride
SMILESCC(C)(C)NCC(O)c1cc(Cl)cc(Cl)c1.Cl
InChIInChI=1S/C12H17Cl2NO.ClH/c1-12(2,3)15-7-11(16)8-4-9(13)6-10(14)5-8;/h4-6,11,15-16H,7H2,1-3H3;1H
InChIKeyDZSYONUMGNPNAI-UHFFFAOYSA-N
MW298.64 g/mol
LogP3.84
Rot. Bonds3

About 2-(tert-butylamino)-1-(3,5-dichlorophenyl)ethanol;hydrochloride

2-(tert-butylamino)-1-(3,5-dichlorophenyl)ethanol;hydrochloride (PubChem CID 70404526) has the molecular formula C12H18Cl3NO and a molecular weight of 298.64 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-(3,5-dichlorophenyl)ethanol;hydrochloride.

Molecular Properties

Compound Name2-(tert-butylamino)-1-(3,5-dichlorophenyl)ethanol;hydrochloride
PubChem CID70404526
Molecular FormulaC12H18Cl3NO
Molecular Weight298.64 g/mol
Exact Mass297.05
IUPAC Name2-(tert-butylamino)-1-(3,5-dichlorophenyl)ethanol;hydrochloride
SMILESCC(C)(C)NCC(O)c1cc(Cl)cc(Cl)c1.Cl
InChIInChI=1S/C12H17Cl2NO.ClH/c1-12(2,3)15-7-11(16)8-4-9(13)6-10(14)5-8;/h4-6,11,15-16H,7H2,1-3H3;1H
InChIKeyDZSYONUMGNPNAI-UHFFFAOYSA-N
XLogP3.84
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.64
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-(3,5-dichlorophenyl)ethanol;hydrochloride?
The IUPAC name of 2-(tert-butylamino)-1-(3,5-dichlorophenyl)ethanol;hydrochloride (CID 70404526) is 2-(tert-butylamino)-1-(3,5-dichlorophenyl)ethanol;hydrochloride.
What is the SMILES notation for 2-(tert-butylamino)-1-(3,5-dichlorophenyl)ethanol;hydrochloride?
The canonical SMILES for 2-(tert-butylamino)-1-(3,5-dichlorophenyl)ethanol;hydrochloride is CC(C)(C)NCC(O)c1cc(Cl)cc(Cl)c1.Cl.
What is the InChIKey of 2-(tert-butylamino)-1-(3,5-dichlorophenyl)ethanol;hydrochloride?
The InChIKey is DZSYONUMGNPNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2NO.ClH/c1-12(2,3)15-7-11(16)8-4-9(13)6-10(14)5-8;/h4-6,11,15-16H,7H2,1-3H3;1H.
What are the key properties of 2-(tert-butylamino)-1-(3,5-dichlorophenyl)ethanol;hydrochloride?
2-(tert-butylamino)-1-(3,5-dichlorophenyl)ethanol;hydrochloride has a molecular weight of 298.64 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-1-(3,5-dichlorophenyl)ethanol;hydrochloride is sourced from PubChem (CID 70404526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).